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

• ChemBase编号: 698866
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(nn1C)c1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N6O3S/c1-21-15(12-14(20-21)13-6-2-3-7-17-13)19-16(23)18-8-11-26(24,25)22-9-4-5-10-22/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,19,23)
• InChIKey: DFFVWHLYCHCLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.234107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.118030876
• LogD (pH = 7.4): 0.11805481
• Log P: 0.11805572
• 摩尔折射率: 108.4425 cm^3
• 极化性: 38.801296 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: 0.65
• LOG S: -2.51
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5