1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 778261
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(ncc(c1)CN1CC(C(=O)N2CCCC2)NCC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-6-19(11-17(16)2)26-14-18(12-23-26)13-24-10-7-22-20(15-24)21(27)25-8-3-4-9-25/h5-6,11-12,14,20,22H,3-4,7-10,13,15H2,1-2H3
• InChIKey: ISIJTQVYFQWHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-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): -0.2591874
• LogD (pH = 7.4): 1.4911699
• Log P: 2.2275221
• 摩尔折射率: 108.7867 cm^3
• 极化性: 42.156013 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