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

• ChemBase编号: 788630
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(CCCn2nc(cc2C)C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)CCCN(C(=O)Nc1ccc(cc1)n1nnnc1C)C)C
• InChI: InChI=1S/C18H24N8O/c1-13-12-14(2)25(21-13)11-5-10-24(4)18(27)19-16-6-8-17(9-7-16)26-15(3)20-22-23-26/h6-9,12H,5,10-11H2,1-4H3,(H,19,27)
• InChIKey: ZXSUYJCBGOYIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1026646
• LogD (pH = 7.4): 1.1056854
• Log P: 1.105724
• 摩尔折射率: 118.3657 cm^3
• 极化性: 38.899235 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6