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

• ChemBase编号: 697308
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H19ClN4O2/c1-10-15(17)11(2)21(20-10)6-5-18-16(22)19-14-4-3-12-8-23-9-13(12)7-14/h3-4,7H,5-6,8-9H2,1-2H3,(H2,18,19,22)
• InChIKey: SDYVXHRZSSAMAE-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-(1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-(1,3-dihydro-2-benzofuran-5-yl)urea
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.4470005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8921145
• LogD (pH = 7.4): 1.8926407
• Log P: 1.8926479
• 摩尔折射率: 102.1545 cm^3
• 极化性: 33.68974 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.08
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4