[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1-ethyl-1H-indazol-3-yl)methyl]amine

• ChemBase编号: 663007
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1n(c2c(c1CNCc1nc3c([nH]1)c(c(cc3)C)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C20H23N5/c1-4-25-18-8-6-5-7-15(18)17(24-25)11-21-12-19-22-16-10-9-13(2)14(3)20(16)23-19/h5-10,21H,4,11-12H2,1-3H3,(H,22,23)
• InChIKey: KLKLGRLQTMZERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1-ethyl-1H-indazol-3-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(1-ethylindazol-3-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(1-ethyl-1H-indazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.079136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.257299
• LogD (pH = 7.4): 3.4361596
• Log P: 3.527353
• 摩尔折射率: 111.696 cm^3
• 极化性: 40.993504 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5