1-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 391678
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H20N6O3S/c1-19(24(3,22)23)8-7-16-14(21)17-13-9-12(18-20(13)2)11-5-4-6-15-10-11/h4-6,9-10H,7-8H2,1-3H3,(H2,16,17,21)
• InChIKey: IGEBUSGYMWMQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-methyl-N-[2-({[(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)amino]carbonyl}amino)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.266067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84403235
• LogD (pH = 7.4): -0.8260176
• Log P: -0.8257813
• 摩尔折射率: 101.1497 cm^3
• 极化性: 35.845757 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5