methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 764806
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H23N5/c1-24(16-21-23-19-10-5-6-11-20(19)25(21)2)14-17-8-3-4-9-18(17)15-26-13-7-12-22-26/h3-13H,14-16H2,1-2H3
• InChIKey: NATMKQKUXJEINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]{[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6096845
• LogD (pH = 7.4): 3.1345873
• Log P: 3.3745496
• 摩尔折射率: 115.8635 cm^3
• 极化性: 41.270664 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.95
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6