N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 751374
• 分子式: C13H13ClN4O2
• 平均质量: 292.72092
• 单一同位素质量: 292.07270336
• SMILES: c1(cc(c[nH]1)Cl)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C13H13ClN4O2/c14-10-6-11(18-8-10)13(20)17-5-4-16-12(19)9-2-1-3-15-7-9/h1-3,6-8,18H,4-5H2,(H,16,19)(H,17,20)
• InChIKey: IBZLNPFBXFVJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4-chloro-1H-pyrrol-2-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(4-chloro-1H-pyrrol-2-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.156678
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.30475536
• LogD (pH = 7.4): 0.3097849
• Log P: 0.3098569
• 摩尔折射率: 75.3814 cm^3
• 极化性: 28.05516 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.23
• LOG S: -2.38
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5