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

• ChemBase编号: 535338
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6O/c1-12(2)23-11-18-21-16(23)10-22(3)17(24)9-8-15-19-13-6-4-5-7-14(13)20-15/h4-7,11-12H,8-10H2,1-3H3,(H,19,20)
• InChIKey: TUIACIDSJHEUJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32981098
• LogD (pH = 7.4): 0.55961496
• Log P: 0.56361794
• 摩尔折射率: 93.0928 cm^3
• 极化性: 36.027992 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6