1-[1-(cyclohexylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 692024
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(c2nc(nn2CC2CCCCC2)C2COCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1CC1CCCCC1)C1COCC1
• InChI: InChI=1S/C17H26N4O2/c18-15(22)17(7-8-17)16-19-14(13-6-9-23-11-13)20-21(16)10-12-4-2-1-3-5-12/h12-13H,1-11H2,(H2,18,22)
• InChIKey: HGHZPYVBBMQXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(cyclohexylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Log P: 2.133976
• 摩尔折射率: 98.3809 cm^3
• 极化性: 33.459267 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.849342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.133954
• LogD (pH = 7.4): 2.1339755

Provided by Chembridge

• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1