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

• ChemBase编号: 543895
• 分子式: C12H23N5O3S
• 平均质量: 317.40772
• 单一同位素质量: 317.15216062
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H23N5O3S/c1-9(2)17-11(8-10(3)15-17)14-12(18)13-6-7-16(4)21(5,19)20/h8-9H,6-7H2,1-5H3,(H2,13,14,18)
• InChIKey: JDLKFFAFEPZAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73694205
• LogD (pH = 7.4): -0.73643833
• Log P: -0.7364314
• 摩尔折射率: 92.3013 cm^3
• 极化性: 31.30147 Å^3
• 极化表面积: 96.33 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: 0.99
• LOG S: -2.36
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5