N-cyclopropyl-1-[(1s,4s)-4-[2-(4-methylphenoxy)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 488282
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)COc2ccc(cc2)C)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O3/c1-14-2-10-18(11-3-14)29-13-20(27)22-15-6-8-17(9-7-15)26-12-19(24-25-26)21(28)23-16-4-5-16/h2-3,10-12,15-17H,4-9,13H2,1H3,(H,22,27)(H,23,28)/t15-,17+
• InChIKey: FSLOYPSECSHRRU-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-[2-(4-methylphenoxy)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-[2-(4-methylphenoxy)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(cis-4-{[(4-methylphenoxy)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.835586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1008027
• LogD (pH = 7.4): 2.1007888
• Log P: 2.1008031
• 摩尔折射率: 118.921 cm^3
• 极化性: 41.107903 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -5.28
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7