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

• ChemBase编号: 828963
• 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)CC(C)C)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)C
• InChI: InChI=1S/C17H27N7/c1-13(2)9-22-7-5-14(6-8-22)17-21-20-16(24(17)15-3-4-15)10-23-12-18-11-19-23/h11-15H,3-10H2,1-2H3
• InChIKey: PZPJFLKSSAFSSI-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-(2-methylpropyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.372741
• LogD (pH = 7.4): -0.9920031
• Log P: 0.9765385
• 摩尔折射率: 107.2652 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.18
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6