4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 758612
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C15H22N6O/c1-11(2)21-9-13(8-17-21)15(22)20-6-4-12(5-7-20)14-18-16-10-19(14)3/h8-12H,4-7H2,1-3H3
• InChIKey: YYBUEMPWOCGJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.009828376
• LogD (pH = 7.4): 0.010000373
• Log P: 0.010002567
• 摩尔折射率: 97.3052 cm^3
• 极化性: 31.224695 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.16
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3