3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 632831
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: n1n(cc(c1)Cl)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H17ClN4O/c1-21(17(23)7-9-22-12-14(18)10-20-22)11-13-4-2-6-16-15(13)5-3-8-19-16/h2-6,8,10,12H,7,9,11H2,1H3
• InChIKey: LXHSJSDBPUBYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2245839
• LogD (pH = 7.4): 2.2424507
• Log P: 2.242684
• 摩尔折射率: 100.6997 cm^3
• 极化性: 35.64848 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.1
• LOG S: -3.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5