1-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

• ChemBase编号: 763560
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(Nc1n(C)nc(c1C)c1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-15-18(17-7-5-4-6-8-17)25-26(3)19(15)24-20(28)23-13-21(9-10-21)14-27-12-11-22-16(27)2/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,23,24,28)
• InChIKey: ZBLBAIRZXKIKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea
• IUPAC传统名: 1-(2,4-dimethyl-5-phenylpyrazol-3-yl)-3-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)urea
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-N'-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.876375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7502203
• LogD (pH = 7.4): 2.5192764
• Log P: 2.7626355
• 摩尔折射率: 120.6602 cm^3
• 极化性: 42.43758 Å^3
• 极化表面积: 76.77 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: 2.42
• LOG S: -4.03
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6