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

• ChemBase编号: 829789
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-5-14-12(3)22-23(4)17(14)21-18(24)20-16(13-6-7-13)15-10-11(2)8-9-19-15/h8-10,13,16H,5-7H2,1-4H3,(H2,20,21,24)
• InChIKey: CYWNTORNUFMOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7256289
• LogD (pH = 7.4): 2.800772
• Log P: 2.8018255
• 摩尔折射率: 105.5468 cm^3
• 极化性: 35.536793 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5