3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-(3-hydroxypropyl)-1-[(2-methoxyphenyl)methyl]urea

• ChemBase编号: 448608
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(NC(=O)N(Cc2c(OC)cccc2)CCCO)c(c(nn1C)CC)C
• Canonical SMILES: OCCCN(C(=O)Nc1n(C)nc(c1C)CC)Cc1ccccc1OC
• InChI: InChI=1S/C19H28N4O3/c1-5-16-14(2)18(22(3)21-16)20-19(25)23(11-8-12-24)13-15-9-6-7-10-17(15)26-4/h6-7,9-10,24H,5,8,11-13H2,1-4H3,(H,20,25)
• InChIKey: ZVULUMMAWPIMDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1235025
• LogD (pH = 7.4): 2.1238956
• Log P: 2.123901
• 摩尔折射率: 114.0409 cm^3
• 极化性: 38.54867 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8