2-[5-(4-methylbenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 339277
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)c1ccc(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H29N5O2/c1-21-9-11-23(12-10-21)29(36)34-17-14-27-26(20-34)28(32-35(27)19-25-8-4-5-15-31-25)30(37)33-16-13-22-6-2-3-7-24(22)18-33/h2-12,15H,13-14,16-20H2,1H3
• InChIKey: ZRXHELUCKKXEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methylbenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(4-methylbenzoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(4-methylbenzoyl)-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): 3.6507876
• LogD (pH = 7.4): 3.703933
• Log P: 3.704658
• 摩尔折射率: 155.14 cm^3
• 极化性: 53.800323 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -6.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4