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

• ChemBase编号: 695273
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cocc2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(16-7-12-27-14-16)24-10-5-15(6-11-24)19-22-21-18(25(19)17-3-4-17)13-23-8-1-2-9-23/h7,12,14-15,17H,1-6,8-11,13H2
• InChIKey: JBJRSTCZGJSXOZ-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-(furan-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72234195
• LogD (pH = 7.4): 0.6746102
• Log P: 0.8349303
• 摩尔折射率: 104.3697 cm^3
• 极化性: 38.78207 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5