1-(1H-indol-4-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 402118
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H20N6O/c1-10(2)22-11(3)19-15(21-22)20-16(23)18-9-12-5-4-6-14-13(12)7-8-17-14/h4-8,10,17H,9H2,1-3H3,(H2,18,20,21,23)
• InChIKey: JCUBGDWEAPRYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-4-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-(1H-indol-4-ylmethyl)-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1H-indol-4-ylmethyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682726
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2408953
• LogD (pH = 7.4): 2.2408745
• Log P: 2.240896
• 摩尔折射率: 101.8251 cm^3
• 极化性: 34.271347 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -3.69
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4