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

• ChemBase编号: 314528
• 分子式: C20H24ClN5O3
• 平均质量: 417.88926
• 单一同位素质量: 417.15676733
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)COc2c(Cl)cccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1)COc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O3/c21-16-3-1-2-4-18(16)29-12-19(27)22-13-7-9-15(10-8-13)26-11-17(24-25-26)20(28)23-14-5-6-14/h1-4,11,13-15H,5-10,12H2,(H,22,27)(H,23,28)/t13-,15+
• InChIKey: GXJNWHHPFBRQBH-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.191426
• LogD (pH = 7.4): 2.1914122
• Log P: 2.1914263
• 摩尔折射率: 118.6846 cm^3
• 极化性: 41.28435 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: 1.22
• LOG S: -5.06
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7