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

• ChemBase编号: 461707
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)COc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)COc1ccccc1)CC
• InChI: InChI=1S/C21H29N5O3/c1-3-25(4-2)21(28)19-14-26(24-23-19)17-12-10-16(11-13-17)22-20(27)15-29-18-8-6-5-7-9-18/h5-9,14,16-17H,3-4,10-13,15H2,1-2H3,(H,22,27)/t16-,17+
• InChIKey: SIPKGGUIWRMTGM-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4855385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.059109
• LogD (pH = 7.4): 2.059109
• Log P: 2.059109
• 摩尔折射率: 121.0625 cm^3
• 极化性: 41.90255 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: 2.64
• LOG S: -3.77
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6