N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 793246
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H20N6O/c1-12(2)23-11-19-21-16(23)10-22(3)17(24)14-6-4-13(5-7-14)15-8-9-18-20-15/h4-9,11-12H,10H2,1-3H3,(H,18,20)
• InChIKey: HWPRQAWFKVUMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7591505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3240141
• LogD (pH = 7.4): 1.3242716
• Log P: 1.3242749
• 摩尔折射率: 94.5561 cm^3
• 极化性: 35.567307 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5