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

• ChemBase编号: 540116
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2c(OC)cccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccccc1OC)CC
• InChI: InChI=1S/C22H31N5O3/c1-4-26(5-2)22(29)19-15-27(25-24-19)18-12-10-17(11-13-18)23-21(28)14-16-8-6-7-9-20(16)30-3/h6-9,15,17-18H,4-5,10-14H2,1-3H3,(H,23,28)/t17-,18+
• InChIKey: ODURDNRCRRPTOE-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.218874
• LogD (pH = 7.4): 2.218874
• Log P: 2.218874
• 摩尔折射率: 126.2855 cm^3
• 极化性: 43.73533 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5