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

• ChemBase编号: 679221
• 分子式: C13H14ClN5O2
• 平均质量: 307.73556
• 单一同位素质量: 307.08360239
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C13H14ClN5O2/c1-19-8-10(14)11(18-19)13(21)17-6-5-16-12(20)9-3-2-4-15-7-9/h2-4,7-8H,5-6H2,1H3,(H,16,20)(H,17,21)
• InChIKey: PQJJGQDAWDHJKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.377752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1185799
• LogD (pH = 7.4): 0.12357686
• Log P: 0.123682044
• 摩尔折射率: 89.2765 cm^3
• 极化性: 28.993048 Å^3

Provided by Chembridge

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.09