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

• ChemBase编号: 863784
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCCC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H26N8O/c27-18(23-7-1-2-8-23)24-9-5-14(6-10-24)17-22-21-16(26(17)15-3-4-15)11-25-13-19-12-20-25/h12-15H,1-11H2
• InChIKey: UUTKYUGXSDVFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52162355
• LogD (pH = 7.4): -0.5212708
• Log P: -0.52126634
• 摩尔折射率: 113.8033 cm^3
• 极化性: 37.628838 Å^3
• 极化表面积: 84.97 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4