4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 386429
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)Cc2cnccc2)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5O2/c26-18-8-15(11-25(18)10-13-2-1-6-21-9-13)20(27)24-7-5-17-16(12-24)19(23-22-17)14-3-4-14/h1-2,6,9,14-15H,3-5,7-8,10-12H2,(H,22,23)
• InChIKey: MGBMNFUXPMSYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.372293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23176496
• LogD (pH = 7.4): -0.16007452
• Log P: -0.15905939
• 摩尔折射率: 100.9 cm^3
• 极化性: 38.096382 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.04
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4