3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 375018
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H22N6O/c1-13-20-9-10-25(13)17-6-4-3-5-15(17)12-21-19(26)22-18-11-16(14-7-8-14)23-24(18)2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H2,21,22,26)
• InChIKey: YBWDKDXLYPAKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}urea
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N'-[2-(2-methyl-1H-imidazol-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.321593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1881777
• LogD (pH = 7.4): 2.006505
• Log P: 2.1401064
• 摩尔折射率: 121.6435 cm^3
• 极化性: 38.070374 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5