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

• ChemBase编号: 546284
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)Cc2cc(c(cc2)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C23H33N5O4/c1-5-27(6-2)23(30)19-15-28(26-25-19)18-10-8-17(9-11-18)24-22(29)14-16-7-12-20(31-3)21(13-16)32-4/h7,12-13,15,17-18H,5-6,8-11,14H2,1-4H3,(H,24,29)/t17-,18+
• InChIKey: GSSPNXLUKQFIQL-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0612028
• LogD (pH = 7.4): 2.0612028
• Log P: 2.0612028
• 摩尔折射率: 132.7487 cm^3
• 极化性: 46.27298 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.26
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5