1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 752115
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CC(C)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C19H28N6O/c1-13(2)8-16-12-25(23-20-16)11-14-4-3-7-24(10-14)19(26)18-9-17(21-22-18)15-5-6-15/h9,12-15H,3-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: GKQBEGSYQJZZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.68726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.328986
• LogD (pH = 7.4): 2.3269258
• Log P: 2.3291078
• 摩尔折射率: 112.354 cm^3
• 极化性: 37.847397 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9