3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 522966
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(NC(=O)N(CC2(CC2)CO)C)cc(n1)C)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: OCC1(CC1)CN(C(=O)Nc1cc(nn1c1cc(C)c2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-10-18(22-17-7-5-4-6-16(14)17)26-19(11-15(2)24-26)23-20(28)25(3)12-21(13-27)8-9-21/h4-7,10-11,27H,8-9,12-13H2,1-3H3,(H,23,28)
• InChIKey: HDUHBCWXHXALNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-methyl-1-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]urea
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-N'-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.802929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7743676
• LogD (pH = 7.4): 2.7745786
• Log P: 2.774583
• 摩尔折射率: 108.9884 cm^3
• 极化性: 41.982796 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.59
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5