(1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 746597
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc2c([nH]1)cccc2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N5O/c1-13-15(14(2)22(3)21-13)11-23(9-10-24-4)12-18-19-16-7-5-6-8-17(16)20-18/h5-8H,9-12H2,1-4H3,(H,19,20)
• InChIKey: BRGUZVQDPFPXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)(2-methoxyethyl)[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.48011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76375777
• LogD (pH = 7.4): 1.6690203
• Log P: 1.7103564
• 摩尔折射率: 107.1389 cm^3
• 极化性: 37.763172 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.16
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7