1-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 793268
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H24N4O/c1-14(2)18-13-19(25(4)24-18)21(26)23-20(17-9-11-22-12-10-17)16-7-5-15(3)6-8-16/h5-14,20H,1-4H3,(H,23,26)
• InChIKey: QTENRBGHEKPYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4684212
• LogD (pH = 7.4): 3.5732143
• Log P: 3.5747778
• 摩尔折射率: 114.3866 cm^3
• 极化性: 39.06956 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: 3.04
• LOG S: -3.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5