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

• ChemBase编号: 482651
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2cc(Cn3nccc3)ccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn[nH]1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H21N7/c1-26(14-18-7-3-8-19(12-18)20-22-24-25-23-20)13-16-5-2-6-17(11-16)15-27-10-4-9-21-27/h2-12H,13-15H2,1H3,(H,22,23,24,25)
• InChIKey: PCTDBRBFPLIJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2395444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.038402
• LogD (pH = 7.4): 1.0880778
• Log P: 1.0544333
• 摩尔折射率: 130.0915 cm^3
• 极化性: 40.470306 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.23
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 7