{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 659155
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1sc(cc1)C)CC=C)C
• Canonical SMILES: C=CCN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23N5S/c1-5-8-21(11-18-7-6-15(3)24-18)10-17-9-14(2)23(16(17)4)22-12-19-20-13-22/h5-7,9,12-13H,1,8,10-11H2,2-4H3
• InChIKey: FREFRNPINOAXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34391072
• LogD (pH = 7.4): 1.4255906
• Log P: 2.405031
• 摩尔折射率: 105.8308 cm^3
• 极化性: 37.565453 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.7
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7