2,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 601908
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C1(C(C1)(C)C)(C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H24N4OS/c1-17(2)10-18(17,15-4-3-9-24-15)16(23)21-13-5-7-14(8-6-13)22-11-19-20-12-22/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,21,23)/t13-,14-,18?
• InChIKey: QBLGLMFQRJCADN-CVBNSBKJSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-1-(2-thienyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.183628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.211817
• LogD (pH = 7.4): 2.2120757
• Log P: 2.212079
• 摩尔折射率: 95.8195 cm^3
• 极化性: 36.294064 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4