3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 517690
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCn2nc(c(c2C)Cl)C)cc(c1OC)OC
• InChI: InChI=1S/C17H23ClN4O4/c1-10-15(18)11(2)22(21-10)7-6-19-17(23)20-12-8-13(24-3)16(26-5)14(9-12)25-4/h8-9H,6-7H2,1-5H3,(H2,19,20,23)
• InChIKey: GLXQCEHRQJRYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-(3,4,5-trimethoxyphenyl)urea
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.310719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7920967
• LogD (pH = 7.4): 1.7926228
• Log P: 1.7926301
• 摩尔折射率: 111.4224 cm^3
• 极化性: 37.665367 Å^3
• 极化表面积: 86.64 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.55
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 7