3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 792098
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(NC(=O)N(C(Cc2nccc(c2)C)C)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N(C(Cc1nccc(c1)C)C)C)C
• InChI: InChI=1S/C19H29N5O/c1-7-16-17(8-2)22-24(6)18(16)21-19(25)23(5)14(4)12-15-11-13(3)9-10-20-15/h9-11,14H,7-8,12H2,1-6H3,(H,21,25)
• InChIKey: UWHFBJQDJDNCOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.755211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.189456
• LogD (pH = 7.4): 3.3838882
• Log P: 3.3870916
• 摩尔折射率: 112.5013 cm^3
• 极化性: 38.10456 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6