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

• ChemBase编号: 720876
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1cc(nn1C)c1ncccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1cc(nn1C)c1ccccn1)C)C
• InChI: InChI=1S/C19H25N7O/c1-6-26-14(4)18(13(3)23-26)12(2)21-19(27)22-17-11-16(24-25(17)5)15-9-7-8-10-20-15/h7-12H,6H2,1-5H3,(H2,21,22,27)
• InChIKey: ZTWVAVALPUHUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0742462
• LogD (pH = 7.4): 2.0761144
• Log P: 2.076139
• 摩尔折射率: 127.311 cm^3
• 极化性: 40.339905 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5