4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 680400
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-6-15(2)17(11-14)18-16(12-20-21-18)13-23-7-9-24(10-8-23)19(25)22(3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,20,21)
• InChIKey: DMQLBKHUJVQIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.486629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1480734
• LogD (pH = 7.4): 2.3692899
• Log P: 2.4665656
• 摩尔折射率: 101.9261 cm^3
• 极化性: 39.49399 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3