1-cyclohexyl-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 628854
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)C1CCCCC1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-13-17(14(2)23(3)21-13)11-24(15-9-10-15)19(26)18-12-25(22-20-18)16-7-5-4-6-8-16/h12,15-16H,4-11H2,1-3H3
• InChIKey: KTMPUIGQLWGPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4501014
• LogD (pH = 7.4): 2.4521463
• Log P: 2.4521725
• 摩尔折射率: 123.3008 cm^3
• 极化性: 37.688473 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.67
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5