[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 758171
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H23N5/c1-5-6-23-11-15(14(4)22-23)9-19-10-18-20-16-7-12(2)13(3)8-17(16)21-18/h5,7-8,11,19H,1,6,9-10H2,2-4H3,(H,20,21)
• InChIKey: GUUVUVLGGAALCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.965292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.277111
• LogD (pH = 7.4): 2.732388
• Log P: 2.9328153
• 摩尔折射率: 104.8961 cm^3
• 极化性: 36.862396 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.28
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6