{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 423989
• 分子式: C21H23N7OS
• 平均质量: 421.51862
• 单一同位素质量: 421.16847939
• SMILES: c1(n(nnn1)C)SCCNCc1c(nn(c1)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCCSc1nnnn1C
• InChI: InChI=1S/C21H23N7OS/c1-27-15-17(14-22-12-13-30-21-23-25-26-28(21)2)20(24-27)16-8-10-19(11-9-16)29-18-6-4-3-5-7-18/h3-11,15,22H,12-14H2,1-2H3
• InChIKey: ZKDMCXHNVZJPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68497485
• LogD (pH = 7.4): 2.1506994
• Log P: 3.7267861
• 摩尔折射率: 143.2154 cm^3
• 极化性: 46.714565 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.2
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 9