3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea

• ChemBase编号: 848636
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H29N5O2/c1-4-11-26-16(3)19(15(2)24-26)23-21(28)22-14-17-7-9-18(10-8-17)20(27)25-12-5-6-13-25/h7-10H,4-6,11-14H2,1-3H3,(H2,22,23,28)
• InChIKey: GUUGIEVAUAIPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-[4-(pyrrolidin-1-ylcarbonyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.391747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1667871
• LogD (pH = 7.4): 2.1674209
• Log P: 2.1674716
• 摩尔折射率: 123.437 cm^3
• 极化性: 41.190605 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6