3-cyclopentyl-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]propan-1-one

• ChemBase编号: 420623
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)CCC1CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2)CCC1CCCC1
• InChI: InChI=1S/C30H35N5O2/c36-28(13-12-22-7-1-2-8-22)33-18-15-27-26(21-33)29(32-35(27)20-25-11-5-6-16-31-25)30(37)34-17-14-23-9-3-4-10-24(23)19-34/h3-6,9-11,16,22H,1-2,7-8,12-15,17-21H2
• InChIKey: NINVKONUYRDKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-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]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 2-{[5-(3-cyclopentylpropanoyl)-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): 3.5852952
• LogD (pH = 7.4): 3.6384408
• Log P: 3.6391659
• 摩尔折射率: 155.2056 cm^3
• 极化性: 54.822453 Å^3
• 极化表面积: 71.33 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: 2.87
• LOG S: -6.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6