N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 520400
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1cc(c2c[nH]nc2)ccc1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C20H20N4O/c1-13-4-2-7-18(23-13)19(14-8-9-14)24-20(25)16-6-3-5-15(10-16)17-11-21-22-12-17/h2-7,10-12,14,19H,8-9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: NPFFECPLJLTUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.396901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6413524
• LogD (pH = 7.4): 2.7101939
• Log P: 2.7111478
• 摩尔折射率: 97.069 cm^3
• 极化性: 38.0272 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.68
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5