2-cyclopropyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 491356
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(nc2c1cccc2)C1CC1)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cc(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C19H20N4O/c1-12-9-14(23(2)22-12)11-20-19(24)16-10-18(13-7-8-13)21-17-6-4-3-5-15(16)17/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: ISEZVSDTHROBAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3176107
• LogD (pH = 7.4): 2.3200564
• Log P: 2.3200877
• 摩尔折射率: 103.9301 cm^3
• 极化性: 36.265186 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4