N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 785880
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1cc3c(CN(C3)C)cc1)C)c2
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H19N5O/c1-22-10-14-4-3-12(7-15(14)11-22)9-23(2)18(24)13-5-6-16-17(8-13)20-21-19-16/h3-8H,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: IUTFFHKSIISKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.327085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17532332
• LogD (pH = 7.4): 1.4727365
• Log P: 1.6342328
• 摩尔折射率: 94.6398 cm^3
• 极化性: 36.1979 Å^3
• 极化表面积: 65.12 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: 1.03
• LOG S: -2.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3