methyl[(3-methyl-1H-pyrazol-5-yl)methyl]{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}amine

• ChemBase编号: 596908
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(Cc1[nH]nc(c1)C)C)c1ccccc1
• Canonical SMILES: CN(C(c1nnnn1c1ccccc1C)c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H23N7/c1-15-9-7-8-12-19(15)28-21(24-25-26-28)20(17-10-5-4-6-11-17)27(3)14-18-13-16(2)22-23-18/h4-13,20H,14H2,1-3H3,(H,22,23)
• InChIKey: OFDKRFVCTMWSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-5-yl)methyl]{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}amine
• IUPAC传统名: methyl[(5-methyl-2H-pyrazol-3-yl)methyl]{[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl}amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-phenylmethanamine

理论计算性质

JChem

• Acid pKa: 14.608683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4012856
• LogD (pH = 7.4): 3.5527956
• Log P: 3.5551126
• 摩尔折射率: 113.0307 cm^3
• 极化性: 42.232006 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.88
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6