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

• ChemBase编号: 730085
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1c(nns1)C)C)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C14H19N7S/c1-10-5-13(12(3)21(10)20-8-15-16-9-20)6-19(4)7-14-11(2)17-18-22-14/h5,8-9H,6-7H2,1-4H3
• InChIKey: SQBUHLNWBDQSDX-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}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.581407
• LogD (pH = 7.4): -0.1900889
• Log P: -0.032413874
• 摩尔折射率: 93.3955 cm^3
• 极化性: 32.4359 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.6
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5