1-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 737074
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CCNC(=O)C1CC(OCC1)(C)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O3/c1-15-4-6-16(7-5-15)13-23-20(28)18-14-26(25-24-18)10-9-22-19(27)17-8-11-29-21(2,3)12-17/h4-7,14,17H,8-13H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: RCYWSMPMADMCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2,2-dimethyloxan-4-yl)formamido]ethyl}-N-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}ethyl)-N-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8583109
• LogD (pH = 7.4): 1.858293
• Log P: 1.8583115
• 摩尔折射率: 121.7766 cm^3
• 极化性: 41.917606 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.22
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7