3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea

• ChemBase编号: 783517
• 分子式: C16H27N7OS
• 平均质量: 365.49688
• 单一同位素质量: 365.19977952
• SMILES: n1(nc(c(c1C)NC(=O)NCCSc1n(c(nn1)C)CC)C)C(C)C
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2c(C)nn(c2C)C(C)C)nnc1C
• InChI: InChI=1S/C16H27N7OS/c1-7-22-13(6)19-20-16(22)25-9-8-17-15(24)18-14-11(4)21-23(10(2)3)12(14)5/h10H,7-9H2,1-6H3,(H2,17,18,24)
• InChIKey: YFQVVQMXLPNYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)urea
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.406162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1112942
• LogD (pH = 7.4): 1.1123364
• Log P: 1.1123909
• 摩尔折射率: 116.0878 cm^3
• 极化性: 37.96872 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7