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

• ChemBase编号: 746980
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCC1)C1CC1)Cn1ncnc1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H27N7/c1-2-4-15(3-1)23-9-7-14(8-10-23)18-22-21-17(25(18)16-5-6-16)11-24-13-19-12-20-24/h12-16H,1-11H2
• InChIKey: UQDBECHJCBZHKY-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2914715
• LogD (pH = 7.4): -0.9844195
• Log P: 1.0869372
• 摩尔折射率: 109.9342 cm^3
• 极化性: 36.67648 Å^3
• 极化表面积: 64.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.34
• 极化表面积: 64.66 Å^2