N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide

• ChemBase编号: 664096
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(nccc1)C)C
• Canonical SMILES: O=C(c1cccnc1C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18N4O/c1-9-13(5-4-7-15-9)14(19)16-8-6-12-10(2)17-18-11(12)3/h4-5,7H,6,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: LFGYJWNWQQYFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylpyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.201834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56037676
• LogD (pH = 7.4): 0.6088575
• Log P: 0.6095097
• 摩尔折射率: 75.2639 cm^3
• 极化性: 27.641598 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.49
• LOG S: -2.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4