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

• ChemBase编号: 853023
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c2c([nH]c1CCCNCc1c(nn(c1)CC=C)C)ccc(c2C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C20H27N5/c1-5-11-25-13-17(16(4)24-25)12-21-10-6-7-19-22-18-9-8-14(2)15(3)20(18)23-19/h5,8-9,13,21H,1,6-7,10-12H2,2-4H3,(H,22,23)
• InChIKey: HZJPCNWMBNMTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4,5-dimethyl-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: [3-(4,5-dimethyl-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]-3-(4,5-dimethyl-1H-benzimidazol-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.291247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70114714
• LogD (pH = 7.4): 1.4246383
• Log P: 3.4584892
• 摩尔折射率: 114.3505 cm^3
• 极化性: 40.475758 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.42
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8