1-{4-[3-(cyclopropylmethyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 584779
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(n(nc1CC1CC1)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(nn1C)CC1CC1
• InChI: InChI=1S/C14H22N4O/c1-10(19)18-7-5-12(6-8-18)14-15-13(16-17(14)2)9-11-3-4-11/h11-12H,3-9H2,1-2H3
• InChIKey: IZOBQFRGGCBKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(cyclopropylmethyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(cyclopropylmethyl)-2-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[3-(cyclopropylmethyl)-1-methyl-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0370643
• LogD (pH = 7.4): 1.0371264
• Log P: 1.0371273
• 摩尔折射率: 85.1724 cm^3
• 极化性: 27.957254 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3