1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 687560
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc(n2cnnc2)ccc1CC)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)N(Cc1n[nH]c2c1CCCC2)C)n1cnnc1
• InChI: InChI=1S/C20H25N7O/c1-3-14-8-9-15(27-12-21-22-13-27)10-18(14)23-20(28)26(2)11-19-16-6-4-5-7-17(16)24-25-19/h8-10,12-13H,3-7,11H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: GLGXQPBGGKGMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.269181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.411695
• LogD (pH = 7.4): 2.411939
• Log P: 2.4119425
• 摩尔折射率: 122.4894 cm^3
• 极化性: 40.876453 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5