N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine

• ChemBase编号: 540517
• 分子式: C19H31N5S
• 平均质量: 361.54794
• 单一同位素质量: 361.23001702
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(C1CCCCC1)CCSCC)C
• Canonical SMILES: CCSCCN(C1CCCCC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H31N5S/c1-4-25-11-10-22(19-8-6-5-7-9-19)13-18-12-16(2)24(17(18)3)23-14-20-21-15-23/h12,14-15,19H,4-11,13H2,1-3H3
• InChIKey: ZVFBRIIAYLGWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine
• IUPAC传统名: N-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-N-[2-(ethylsulfanyl)ethyl]cyclohexanamine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[2-(ethylthio)ethyl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2073262
• LogD (pH = 7.4): -0.1696868
• Log P: 2.2352355
• 摩尔折射率: 113.0472 cm^3
• 极化性: 41.188065 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.48
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8