1-cyclohexyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 538366
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C18H28N4O2/c23-18(17-13-22(20-19-17)15-5-2-1-3-6-15)21(11-14-8-9-14)12-16-7-4-10-24-16/h13-16H,1-12H2
• InChIKey: BUZFLYUPNDVMHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)-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): 2.7025094
• LogD (pH = 7.4): 2.7025096
• Log P: 2.7025096
• 摩尔折射率: 103.0291 cm^3
• 极化性: 35.17827 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6