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

• ChemBase编号: 564984
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-4-2-5-14(10-13)17-16(12-23-24-17)19(26)22-9-8-21-18(25)15-6-3-7-20-11-15/h2-7,10-12H,8-9H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: WKSKUZUFCNALGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.94566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5514644
• LogD (pH = 7.4): 1.5553179
• Log P: 1.5566081
• 摩尔折射率: 99.4331 cm^3
• 极化性: 37.898903 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6