N,N-diethyl-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 721809
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(c(OCC)ccc2)O)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cccc(c1O)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-4-26(5-2)22(29)19-15-27(25-24-19)18-12-10-17(11-13-18)23-14-16-8-7-9-20(21(16)28)30-6-3/h7-9,15,17-18,23,28H,4-6,10-14H2,1-3H3/t17-,18+
• InChIKey: HLQCYFVAHZPUFA-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.564244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4101706
• LogD (pH = 7.4): 0.5837283
• Log P: 1.6873059
• 摩尔折射率: 128.2365 cm^3
• 极化性: 44.647102 Å^3
• 极化表面积: 92.51 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: 2
• Log P: 1.37
• LOG S: -3.93
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5