1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 757636
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)19-13-20(26(24-19)18-7-5-4-6-8-18)23-21(27)22-14-17-9-10-25(15-17)11-12-28-3/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H2,22,23,27)
• InChIKey: HAHNMRYIUHDUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(5-isopropyl-2-phenylpyrazol-3-yl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.003886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46528926
• LogD (pH = 7.4): 1.1675719
• Log P: 2.688508
• 摩尔折射率: 112.5151 cm^3
• 极化性: 43.24604 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.74
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8