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

• ChemBase编号: 823840
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-23-21(27)20-14-26(25-24-20)18-8-6-17(7-9-18)22-13-16-4-10-19(28-3)11-5-16/h4-5,10-11,14-15,17-18,22H,6-9,12-13H2,1-3H3,(H,23,27)/t17-,18+
• InChIKey: YYSICOVRJDQJPQ-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.730669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18987158
• LogD (pH = 7.4): 0.5032242
• Log P: 2.921222
• 摩尔折射率: 120.8573 cm^3
• 极化性: 42.18882 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.3
• LOG S: -4.34
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6