N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 408020
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H18N6O/c1-22-9-8-18-15(22)10-23(12-6-7-12)17(24)14-5-3-2-4-13(14)16-19-11-20-21-16/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,19,20,21)
• InChIKey: CLQHBCOVFIFLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.048358
• LogD (pH = 7.4): 1.5857208
• Log P: 1.6195633
• 摩尔折射率: 102.2047 cm^3
• 极化性: 34.17518 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: -0.46
• LOG S: -2.47
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5