N-[3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

• ChemBase编号: 779897
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1n(c(nc1C1CC1)CCCNC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)NCCCc1nc(nn1C(C)(C)C)C1CC1
• InChI: InChI=1S/C14H24N4O/c1-10(19)15-9-5-6-12-16-13(11-7-8-11)17-18(12)14(2,3)4/h11H,5-9H2,1-4H3,(H,15,19)
• InChIKey: MZAJITSOFKTCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide
• IUPAC传统名: N-[3-(2-tert-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)propyl]acetamide
• 别名: N-[3-(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.734418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4564576
• LogD (pH = 7.4): 1.4565085
• Log P: 1.4565092
• 摩尔折射率: 86.6633 cm^3
• 极化性: 28.67865 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6