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]but-3-en-1-one

• ChemBase编号: 329547
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)CC=C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-2-7-24(32)29-15-12-23-22(18-29)25(28-31(23)17-21-10-5-6-13-27-21)26(33)30-14-11-19-8-3-4-9-20(19)16-30/h2-6,8-10,13H,1,7,11-12,14-18H2
• InChIKey: MZFYKQZSGYEJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]but-3-en-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]but-3-en-1-one
• 别名: 2-{[5-(3-butenoyl)-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): 2.1243083
• LogD (pH = 7.4): 2.1774538
• Log P: 2.1781785
• 摩尔折射率: 138.7003 cm^3
• 极化性: 47.943874 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.45
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5