N-[(2-methylphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 625170
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)NC(c2c(C)cccc2)c2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H22N4O/c1-3-6-16-13-18(24-23-16)20(25)22-19(15-9-11-21-12-10-15)17-8-5-4-7-14(17)2/h4-5,7-13,19H,3,6H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BFJCGTOLJLJRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-methylphenyl)(4-pyridinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.785277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.246259
• LogD (pH = 7.4): 3.349379
• Log P: 3.3526843
• 摩尔折射率: 99.1971 cm^3
• 极化性: 37.308613 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6