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

• ChemBase编号: 531723
• 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(CC=C(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(=CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C18H27N7/c1-14(2)5-8-23-9-6-15(7-10-23)18-22-21-17(25(18)16-3-4-16)11-24-13-19-12-20-24/h5,12-13,15-16H,3-4,6-11H2,1-2H3
• InChIKey: QKWCGVCSQYUVJW-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-(3-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8022025
• LogD (pH = 7.4): -0.05476938
• Log P: 1.0934814
• 摩尔折射率: 112.6392 cm^3
• 极化性: 37.15665 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.59
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6