2-cyclopentyl-2-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 625806
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)C(c1ccccc1)C1CCCC1)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(c1ccccc1)C1CCCC1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C30H35N5O2/c36-29(27(24-10-4-5-11-24)23-8-2-1-3-9-23)34-19-14-26-25(21-34)28(30(37)33-17-6-7-18-33)32-35(26)20-22-12-15-31-16-13-22/h1-3,8-9,12-13,15-16,24,27H,4-7,10-11,14,17-21H2
• InChIKey: AYTHBMGGBMQLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[cyclopentyl(phenyl)acetyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2586997
• LogD (pH = 7.4): 3.4285343
• Log P: 3.4313514
• 摩尔折射率: 155.4151 cm^3
• 极化性: 54.82326 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: 4.02
• LOG S: -6.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6