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

• ChemBase编号: 508510
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H25N7O/c26-18(14-2-1-3-14)23-8-6-13(7-9-23)17-22-21-16(25(17)15-4-5-15)10-24-12-19-11-20-24/h11-15H,1-10H2
• InChIKey: URWMFHAJNQDHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18313715
• LogD (pH = 7.4): 0.18349001
• Log P: 0.18349451
• 摩尔折射率: 109.7924 cm^3
• 极化性: 36.475185 Å^3
• 极化表面积: 81.73 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: -0.39
• LOG S: -2.77
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5