3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2,3-dimethylquinoxalin-6-yl)urea

• ChemBase编号: 789566
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-13-9-14(2)27(26-13)12-21(7-8-21)11-22-20(28)25-17-5-6-18-19(10-17)24-16(4)15(3)23-18/h5-6,9-10H,7-8,11-12H2,1-4H3,(H2,22,25,28)
• InChIKey: JGGFPILSAUGTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2,3-dimethylquinoxalin-6-yl)urea
• IUPAC传统名: 3-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2,3-dimethylquinoxalin-6-yl)urea
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-N'-(2,3-dimethylquinoxalin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.276257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.814829
• LogD (pH = 7.4): 1.8180394
• Log P: 1.818081
• 摩尔折射率: 119.6259 cm^3
• 极化性: 42.157818 Å^3
• 极化表面积: 84.73 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: 3.61
• LOG S: -5.04
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5