1-methyl-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]urea

• ChemBase编号: 465261
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(Cc1cc3c(CN(C3)C)cc1)C)c2
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)Nc1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C19H22N6O/c1-23-11-14-5-4-13(8-15(14)12-23)10-24(2)19(26)20-16-6-7-18-17(9-16)21-22-25(18)3/h4-9H,10-12H2,1-3H3,(H,20,26)
• InChIKey: XVHYCTMYXNRJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]urea
• IUPAC传统名: 1-methyl-3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]urea
• 别名: N-methyl-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.830924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0015139632
• LogD (pH = 7.4): 1.7099917
• Log P: 2.1935723
• 摩尔折射率: 114.3171 cm^3
• 极化性: 39.29383 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.46
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3