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

• ChemBase编号: 834247
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C(C)C)C)NCc1cnn(c1C)C
• InChI: InChI=1S/C13H21N7O/c1-8(2)20-10(4)16-12(18-20)17-13(21)14-6-11-7-15-19(5)9(11)3/h7-8H,6H2,1-5H3,(H2,14,17,18,21)
• InChIKey: XWNUUVDZAMNXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7693153
• LogD (pH = 7.4): 0.76953083
• Log P: 0.7695554
• 摩尔折射率: 104.7917 cm^3
• 极化性: 29.465195 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.12
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4