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

• ChemBase编号: 729388
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H19N5O2/c23-16-7-12(9-22(16)11-14-3-1-2-5-18-14)17(24)21-6-4-15-13(10-21)8-19-20-15/h1-3,5,8,12H,4,6-7,9-11H2,(H,19,20)
• InChIKey: KSTHWHVHMPJMHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6679707
• LogD (pH = 7.4): -0.6504586
• Log P: -0.6502301
• 摩尔折射率: 87.8214 cm^3
• 极化性: 33.39031 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -0.86
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3