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

• ChemBase编号: 553317
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3C(CCC3)(C)C)CC2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1C(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C)C
• InChI: InChI=1S/C20H31N7O/c1-14-18(15(2)22-21-14)19(28)25-10-6-17(7-11-25)27-13-16(23-24-27)12-26-9-5-8-20(26,3)4/h13,17H,5-12H2,1-4H3,(H,21,22)
• InChIKey: RKEGBABJFQUBCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4082205
• LogD (pH = 7.4): 0.32772312
• Log P: 0.88903826
• 摩尔折射率: 121.7583 cm^3
• 极化性: 41.207554 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.63
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4