3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 676253
• 分子式: C16H19ClN8O
• 平均质量: 374.82806
• 单一同位素质量: 374.13703495
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCn2nc(c(c2C)Cl)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H19ClN8O/c1-10-15(17)11(2)24(21-10)9-8-18-16(26)19-13-4-6-14(7-5-13)25-12(3)20-22-23-25/h4-7H,8-9H2,1-3H3,(H2,18,19,26)
• InChIKey: XYEBHPJAERWQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.553532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4255993
• LogD (pH = 7.4): 1.4261261
• Log P: 1.4261329
• 摩尔折射率: 113.4084 cm^3
• 极化性: 37.166965 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5