4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

• ChemBase编号: 783116
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCCC1)C1CC1
• Canonical SMILES: CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C16H27N5/c1-19-10-6-13(7-11-19)16-18-17-15(21(16)14-4-5-14)12-20-8-2-3-9-20/h13-14H,2-12H2,1H3
• InChIKey: KUYBKEFREPYQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpiperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8391135
• LogD (pH = 7.4): -0.669579
• Log P: 0.613616
• 摩尔折射率: 86.9146 cm^3
• 极化性: 32.749245 Å^3
• 极化表面积: 37.19 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: 0.9
• LOG S: -1.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4