1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 854099
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-12-17(2)18(20(13-16)26-10-5-6-23-26)14-24-11-7-22-19(15-24)21(27)25-8-3-4-9-25/h5-6,10,12-13,19,22H,3-4,7-9,11,14-15H2,1-2H3
• InChIKey: BUYBTCPCKGGICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8534021
• LogD (pH = 7.4): 0.8076993
• Log P: 2.2275221
• 摩尔折射率: 108.7867 cm^3
• 极化性: 42.158688 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4