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

• ChemBase编号: 822006
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1c(n[nH]c1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H17N5/c1-10-11(7-15-18-10)8-19(2)9-14-16-12-5-3-4-6-13(12)17-14/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: NJMKZUFDLXDDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4802685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37996083
• LogD (pH = 7.4): 1.38038
• Log P: 1.4340945
• 摩尔折射率: 75.7297 cm^3
• 极化性: 29.87777 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -1.83
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4