1-tert-butyl-5-(cyclopentylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 782078
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: n1n(c(nc1C1CCOCC1)CC1CCCC1)C(C)(C)C
• Canonical SMILES: CC(n1nc(nc1CC1CCCC1)C1CCOCC1)(C)C
• InChI: InChI=1S/C17H29N3O/c1-17(2,3)20-15(12-13-6-4-5-7-13)18-16(19-20)14-8-10-21-11-9-14/h13-14H,4-12H2,1-3H3
• InChIKey: RLRGOWLPEVJISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(cyclopentylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(cyclopentylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-(cyclopentylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3594377
• LogD (pH = 7.4): 3.3598099
• Log P: 3.3598146
• 摩尔折射率: 96.9332 cm^3
• 极化性: 32.870136 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.94
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4