3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea

• ChemBase编号: 553688
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)Nc1cc(nn1C(C1CC1)C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-9-18(10-6-14)26-12-11-23(4)20(25)21-19-13-15(2)22-24(19)16(3)17-7-8-17/h5-6,9-10,13,16-17H,7-8,11-12H2,1-4H3,(H,21,25)
• InChIKey: AJSSGTRILJRYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
• 别名: N'-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.21244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3274057
• LogD (pH = 7.4): 3.3279004
• Log P: 3.3279073
• 摩尔折射率: 114.0935 cm^3
• 极化性: 39.033356 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7