3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 636985
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Nc1ccc(n2nnnc2C)cc1)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)n1nnnc1C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H26N8O/c1-12(2)26-14(4)18(13(3)22-26)11-25(6)19(28)20-16-7-9-17(10-8-16)27-15(5)21-23-24-27/h7-10,12H,11H2,1-6H3,(H,20,28)
• InChIKey: LCHZDYHMEHZDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7400858
• LogD (pH = 7.4): 1.7418766
• Log P: 1.7418995
• 摩尔折射率: 123.1913 cm^3
• 极化性: 40.65414 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5