2,3,6-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 536717
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC1(CC1)Cn1cccn1)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-14-5-6-18-17(11-14)19(15(2)16(3)24-18)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: WMLZHTSPFURCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1475084
• LogD (pH = 7.4): 3.1607482
• Log P: 3.1609197
• 摩尔折射率: 113.4432 cm^3
• 极化性: 39.96268 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