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

• ChemBase编号: 344689
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1cc(n2nccc2)ccc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20N4O/c1-14-8-10-21-18(12-14)19(15-6-7-15)23-20(25)16-4-2-5-17(13-16)24-11-3-9-22-24/h2-5,8-13,15,19H,6-7H2,1H3,(H,23,25)
• InChIKey: KVPLHFGYWCWQCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1516886
• LogD (pH = 7.4): 3.226558
• Log P: 3.2276082
• 摩尔折射率: 97.0568 cm^3
• 极化性: 37.335457 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.16
• LOG S: -3.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5