1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 549466
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-13(23)21-10-6-14(7-11-21)17-19-18-16(22(17)15-4-5-15)12-20-8-2-3-9-20/h14-15H,2-12H2,1H3
• InChIKey: FSPVTPHMQMCIKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.716762
• LogD (pH = 7.4): -0.3198098
• Log P: -0.15948969
• 摩尔折射率: 91.1858 cm^3
• 极化性: 34.360134 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4