[3-(1H-1,3-benzodiazol-1-yl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 753803
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1cn(c2c1cccc2)CCCN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)CCCn1cnc2c1cccc2
• InChI: InChI=1S/C16H21N5/c1-13-10-14(19-18-13)11-20(2)8-5-9-21-12-17-15-6-3-4-7-16(15)21/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: WWJFFZGBMSLIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-1,3-benzodiazol-1-yl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [3-(1,3-benzodiazol-1-yl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 3-(1H-benzimidazol-1-yl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.485344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61163473
• LogD (pH = 7.4): 1.3917185
• Log P: 1.8714746
• 摩尔折射率: 85.6772 cm^3
• 极化性: 33.490673 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.12
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6