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

• ChemBase编号: 452722
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1cc(n2nnnc2)cc(c1C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cc(cc(c1C)C)n1cnnn1)C
• InChI: InChI=1S/C19H26N8O/c1-6-26-15(5)17(14(4)23-26)7-8-20-19(28)22-18-10-16(9-12(2)13(18)3)27-11-21-24-25-27/h9-11H,6-8H2,1-5H3,(H2,20,22,28)
• InChIKey: VDAWQPFXIFPXRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.291752
• LogD (pH = 7.4): 2.2940578
• Log P: 2.2940876
• 摩尔折射率: 124.2725 cm^3
• 极化性: 40.58281 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6