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

• ChemBase编号: 859292
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)NC1CC1
• InChI: InChI=1S/C20H27N5O/c1-13-3-4-14(2)17(9-13)19-15(10-22-24-19)11-25-8-7-21-18(12-25)20(26)23-16-5-6-16/h3-4,9-10,16,18,21H,5-8,11-12H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: UUIQBIKUURVXAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416234
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4551649
• LogD (pH = 7.4): 1.296037
• Log P: 2.3150542
• 摩尔折射率: 103.6501 cm^3
• 极化性: 41.002888 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5