1-(propan-2-yl)-6-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 772998
• 分子式: C30H38N6O
• 平均质量: 498.66232
• 单一同位素质量: 498.31070987
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1cc2c(N(C(C)C)CCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CC(N1CCCc2c1ccc(c2)CN1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C30H38N6O/c1-22(2)35-16-5-6-25-18-24(7-8-27(25)35)19-33-17-11-28-26(21-33)29(30(37)34-14-3-4-15-34)32-36(28)20-23-9-12-31-13-10-23/h7-10,12-13,18,22H,3-6,11,14-17,19-21H2,1-2H3
• InChIKey: GTVYKWHXJKVVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-6-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-isopropyl-6-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,4-dihydro-2H-quinoline
• 别名: 1-isopropyl-6-{[1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7765654
• LogD (pH = 7.4): 3.5190463
• Log P: 3.7604887
• 摩尔折射率: 161.4173 cm^3
• 极化性: 56.12589 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.68
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5