1-methyl-1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 680102
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: C(=O)(Nc1cn(nc1)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Nc1cnn(c1)C
• InChI: InChI=1S/C11H16N6O/c1-8-4-12-10(14-8)7-16(2)11(18)15-9-5-13-17(3)6-9/h4-6H,7H2,1-3H3,(H,12,14)(H,15,18)
• InChIKey: VJKBIVKJKVJBRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.299832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0646079
• LogD (pH = 7.4): -0.45605946
• Log P: -0.43683743
• 摩尔折射率: 79.7804 cm^3
• 极化性: 24.97673 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.79
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3