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

• ChemBase编号: 768269
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCCC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C19H27N7O/c27-19(15-3-1-2-4-15)24-9-7-14(8-10-24)18-23-22-17(26(18)16-5-6-16)11-25-13-20-12-21-25/h12-16H,1-11H2
• InChIKey: LJJMPYFJLBYBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-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): 0.6277055
• LogD (pH = 7.4): 0.6280587
• Log P: 0.62806314
• 摩尔折射率: 114.3934 cm^3
• 极化性: 38.308456 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: 0.18
• LOG S: -3.36
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5