N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 695316
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(cc(c(c2)OC)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C23H35N5O4/c1-15(2)12-25-23(29)19-14-28(27-26-19)18-8-6-17(7-9-18)24-13-16-10-21(31-4)22(32-5)11-20(16)30-3/h10-11,14-15,17-18,24H,6-9,12-13H2,1-5H3,(H,25,29)/t17-,18+
• InChIKey: VYDFRRJOHHWDCU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{cis-4-[(2,4,5-trimethoxybenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.41945532
• LogD (pH = 7.4): 0.83750606
• Log P: 2.7144098
• 摩尔折射率: 133.7837 cm^3
• 极化性: 47.249886 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.66
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 6