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

• ChemBase编号: 539173
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(=O)Nc1nc(n(n1)C(C)C)C)C
• InChI: InChI=1S/C14H23N7O/c1-9(2)21-11(4)15-13(18-21)16-14(22)19(5)7-12-8-20(6)17-10(12)3/h8-9H,7H2,1-6H3,(H,16,18,22)
• InChIKey: FLHUNNLCFNRRQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9243344
• LogD (pH = 7.4): 0.92500806
• Log P: 0.92504025
• 摩尔折射率: 109.1302 cm^3
• 极化性: 31.294771 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 0.73
• LOG S: -2.05
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4