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

• ChemBase编号: 501543
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)N(Cc1cnc2c(c1)cccc2)C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)8-16-20-17(23-22-16)21-18(25)24(3)11-13-9-14-6-4-5-7-15(14)19-10-13/h4-7,9-10,12H,8,11H2,1-3H3,(H2,20,21,22,23,25)
• InChIKey: FICVQASEXZZJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.650052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3464193
• LogD (pH = 7.4): 2.3448632
• Log P: 2.3674073
• 摩尔折射率: 98.7865 cm^3
• 极化性: 37.617603 Å^3
• 极化表面积: 86.8 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: 2.55
• LOG S: -3.84
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5