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

• ChemBase编号: 778907
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(nccc1CCNC(=O)Nc1cc(C(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(C)C)NCCc1ccnn1C
• InChI: InChI=1S/C16H22N4O/c1-12(2)13-5-4-6-14(11-13)19-16(21)17-9-7-15-8-10-18-20(15)3/h4-6,8,10-12H,7,9H2,1-3H3,(H2,17,19,21)
• InChIKey: AGSZDEJUSXMULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[3-(propan-2-yl)phenyl]urea
• IUPAC传统名: 1-(3-isopropylphenyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(3-isopropylphenyl)-N'-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.573114
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4782715
• LogD (pH = 7.4): 2.478388
• Log P: 2.47839
• 摩尔折射率: 96.9441 cm^3
• 极化性: 31.79094 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5