3-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 356308
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n1n(c2c(c1)ccc(c2)NC(=O)NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C15H19N7O/c1-3-22-10-17-20-14(22)6-7-16-15(23)19-12-5-4-11-9-18-21(2)13(11)8-12/h4-5,8-10H,3,6-7H2,1-2H3,(H2,16,19,23)
• InChIKey: HXMOVIRWXXJDEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.137159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08386225
• LogD (pH = 7.4): 0.08403631
• Log P: 0.08403929
• 摩尔折射率: 101.1808 cm^3
• 极化性: 33.390186 Å^3
• 极化表面积: 89.66 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: 0.83
• LOG S: -2.19
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5