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

• ChemBase编号: 770117
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(n(nnn1)C)SCCNC(CCc1ccccc1)C
• Canonical SMILES: CC(CCc1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H21N5S/c1-12(8-9-13-6-4-3-5-7-13)15-10-11-20-14-16-17-18-19(14)2/h3-7,12,15H,8-11H2,1-2H3
• InChIKey: RBOFTIHGTFBXMA-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}(4-phenylbutan-2-yl)amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}(4-phenylbutan-2-yl)amine
• 别名: (1-methyl-3-phenylpropyl){2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28035983
• LogD (pH = 7.4): 0.6685407
• Log P: 2.915368
• 摩尔折射率: 97.0818 cm^3
• 极化性: 32.32137 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.57
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8