2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 337839
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H30N6O2/c1-32-13-9-21(17-32)16-27(36)33-15-11-26-25(20-33)28(31-35(26)19-24-8-4-5-12-30-24)29(37)34-14-10-22-6-2-3-7-23(22)18-34/h2-9,12-13,17H,10-11,14-16,18-20H2,1H3
• InChIKey: OBYAQZPAVCLENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 2-{[5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4210918
• LogD (pH = 7.4): 2.4742372
• Log P: 2.474962
• 摩尔折射率: 153.8057 cm^3
• 极化性: 53.563366 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.83
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 5