N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 656933
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-13-9-10-21-17(11-13)19(15-7-8-15)23-20(25)16-12-22-24-18(16)14-5-3-2-4-6-14/h2-6,9-12,15,19H,7-8H2,1H3,(H,22,24)(H,23,25)
• InChIKey: QXWPBGHMOPXDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.895476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4031453
• LogD (pH = 7.4): 3.4766273
• Log P: 3.4790494
• 摩尔折射率: 97.1467 cm^3
• 极化性: 38.033703 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: 2.75
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5