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

• ChemBase编号: 407870
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H20N4O/c1-13-8-10-21-18(12-13)19(15-4-5-15)23-20(25)16-6-2-14(3-7-16)17-9-11-22-24-17/h2-3,6-12,15,19H,4-5H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ONZGCADWQNRKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.403038
• LogD (pH = 7.4): 3.477998
• Log P: 3.4790494
• 摩尔折射率: 97.1467 cm^3
• 极化性: 38.02488 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: 2.52
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5