3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylquinolin-8-yl)urea

• ChemBase编号: 322265
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H21N5O/c1-13-6-7-15-4-3-5-17(18(15)21-13)22-19(25)24(16-8-9-16)12-14-10-20-23(2)11-14/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: MMAPBDZDZCEBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylquinolin-8-yl)urea
• IUPAC传统名: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-methylquinolin-8-yl)urea
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(2-methylquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.732107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.217859
• LogD (pH = 7.4): 2.2314892
• Log P: 2.2316854
• 摩尔折射率: 108.6311 cm^3
• 极化性: 37.681553 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4