N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 375133
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1onc(n1)C1CC1)C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)15(18-21-16(23-27-18)11-3-4-11)20-17(26)14-9-25(24-22-14)13-7-5-12(19)6-8-13/h9-13,15H,3-8,19H2,1-2H3,(H,20,26)/t12-,13+,15?
• InChIKey: ZFPFEIQVHXZVHC-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.444709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4073519
• LogD (pH = 7.4): -1.0241575
• Log P: 1.5614107
• 摩尔折射率: 111.3315 cm^3
• 极化性: 37.733288 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.86
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6