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

• ChemBase编号: 593577
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-13-7-6-10-20-17(13)11-14(2)22-19(24)16-12-21-23-18(16)15-8-4-3-5-9-15/h3-10,12,14H,11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: JZNDUIPSVBSFTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.930304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.010782
• LogD (pH = 7.4): 3.1369236
• Log P: 3.1401036
• 摩尔折射率: 94.5776 cm^3
• 极化性: 36.92812 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: 2.32
• LOG S: -2.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5