1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 487976
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)16(17-20-9-10-24(17)3)22-18(26)21-15-11-14(23-25(15)4)13-7-5-6-8-19-13/h5-12,16H,1-4H3,(H2,21,22,26)
• InChIKey: KVJIZJAIVSEMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]urea
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.193604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6723089
• LogD (pH = 7.4): 2.1637468
• Log P: 2.1785965
• 摩尔折射率: 110.167 cm^3
• 极化性: 38.665287 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: 1.31
• LOG S: -2.9
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5