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

• ChemBase编号: 525735
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCC)C1CC1)Cn1ncnc1
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H27N7/c1-2-3-8-22-9-6-14(7-10-22)17-21-20-16(24(17)15-4-5-15)11-23-13-18-12-19-23/h12-15H,2-11H2,1H3
• InChIKey: QDLHVNPNLVSLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-butyl-4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-butyl-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): -2.2511168
• LogD (pH = 7.4): -0.78911984
• Log P: 1.0561343
• 摩尔折射率: 107.3946 cm^3
• 极化性: 35.56161 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.34
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7