3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 442819
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1c2c([nH]c1CCC(=O)N[C@H]1CC[C@H](n3cnnc3)CC1)ccc(c2C)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H26N6O/c1-13-3-8-17-20(14(13)2)25-18(24-17)9-10-19(27)23-15-4-6-16(7-5-15)26-11-21-22-12-26/h3,8,11-12,15-16H,4-7,9-10H2,1-2H3,(H,23,27)(H,24,25)/t15-,16-
• InChIKey: DGPYDQAHHNSKMI-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.599574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0422881
• LogD (pH = 7.4): 1.6782825
• Log P: 1.700137
• 摩尔折射率: 105.6519 cm^3
• 极化性: 40.669693 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5