2-cyclopropyl-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 699997
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(=O)[nH]c(nc2)C2CC2)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-14(10-21-18(22-19)13-6-7-13)20(27)25-9-8-16-15(11-25)17(24-23-16)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,23,24)(H,21,22,26)
• InChIKey: FDVOGKAMFBPRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2910541
• LogD (pH = 7.4): 1.2805367
• Log P: 1.2912859
• 摩尔折射率: 100.8005 cm^3
• 极化性: 39.050533 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3