[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 650849
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NCc1c(nn(c1)CC=C)C)C(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1nc2c([nH]1)ccc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H27N5/c1-6-9-25-12-16(15(5)24-25)11-21-19(13(2)3)20-22-17-8-7-14(4)10-18(17)23-20/h6-8,10,12-13,19,21H,1,9,11H2,2-5H3,(H,22,23)
• InChIKey: TZKLVFPCUACGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 11.670018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8270007
• LogD (pH = 7.4): 3.476472
• Log P: 3.8756533
• 摩尔折射率: 113.3444 cm^3
• 极化性: 40.637157 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.16
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7