N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 495012
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cc(=O)[nH]c3c2cccc3)CC1
• InChI: InChI=1S/C20H22N4O2/c1-13-9-14(2)24(23-13)12-20(7-8-20)11-21-19(26)16-10-18(25)22-17-6-4-3-5-15(16)17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: HTIOIYWNDUNNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.371552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.630361
• LogD (pH = 7.4): 1.6333457
• Log P: 1.6333843
• 摩尔折射率: 112.5534 cm^3
• 极化性: 37.602894 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.13
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5