N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 821405
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O/c1-12-5-4-6-16-17(9-13(2)21-19(12)16)20(25)24(3)11-15-10-18(23-22-15)14-7-8-14/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: DJDOUCDTHWXZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.803192
• LogD (pH = 7.4): 2.807094
• Log P: 2.8071442
• 摩尔折射率: 98.6047 cm^3
• 极化性: 38.114685 Å^3
• 极化表面积: 61.88 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: 2.38
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4