[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 856194
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c([nH]c2c1cccc2C)CN(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1[nH]c2c(n1)cccc2C)C
• InChI: InChI=1S/C16H21N5/c1-4-21-10-13(8-17-21)9-20(3)11-15-18-14-7-5-6-12(2)16(14)19-15/h5-8,10H,4,9,11H2,1-3H3,(H,18,19)
• InChIKey: BQYCZRFQZGPRNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.86492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2480603
• LogD (pH = 7.4): 2.2422962
• Log P: 2.2966297
• 摩尔折射率: 96.144 cm^3
• 极化性: 33.488377 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.46
• LOG S: -2.36
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5