2,7,8-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 516471
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c(c(C(=O)NCC3(CC3)Cn3nccc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCC2(CC2)Cn2cccn2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N4O/c1-14-5-6-17-18(11-15(2)24-19(17)16(14)3)20(26)22-12-21(7-8-21)13-25-10-4-9-23-25/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,22,26)
• InChIKey: VOKMFKPOZVKACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• 别名: 2,7,8-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.317718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.150598
• LogD (pH = 7.4): 3.1607883
• Log P: 3.1609197
• 摩尔折射率: 113.4432 cm^3
• 极化性: 39.963234 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.95
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5