3-chloro-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)pyridine-4-carboxamide

• ChemBase编号: 501954
• 分子式: C20H19ClN2O
• 平均质量: 338.83066
• 单一同位素质量: 338.11859092
• SMILES: C(=O)(c1c(Cl)cncc1)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: Clc1cnccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H19ClN2O/c21-19-15-22-13-12-18(19)20(24)23(17-10-4-5-11-17)14-6-9-16-7-2-1-3-8-16/h1-3,7-8,12-13,15,17H,4-5,10-11,14H2
• InChIKey: KYOXIYRYXWESOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)pyridine-4-carboxamide
• 别名: 3-chloro-N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.210552
• LogD (pH = 7.4): 4.2106285
• Log P: 4.2106295
• 摩尔折射率: 94.2354 cm^3
• 极化性: 36.65001 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.61
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5