1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 331080
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C16H24N6O/c1-4-5-13-10-14(21(3)19-13)16(23)22-8-6-12(7-9-22)15-18-17-11-20(15)2/h10-12H,4-9H2,1-3H3
• InChIKey: ZJKPTIVSNKJVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-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): 0.43284383
• LogD (pH = 7.4): 0.43309224
• Log P: 0.4330954
• 摩尔折射率: 101.8347 cm^3
• 极化性: 32.982285 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.28
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4