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

• ChemBase编号: 354494
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(C(c1nc(sc1C)C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C17H24N6S/c1-11-7-16(12(2)23(11)22-9-18-19-10-22)8-21(6)13(3)17-14(4)24-15(5)20-17/h7,9-10,13H,8H2,1-6H3
• InChIKey: RGJXZQSPIUHKFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62048775
• LogD (pH = 7.4): 0.9321295
• Log P: 1.1929934
• 摩尔折射率: 103.399 cm^3
• 极化性: 36.856056 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.36
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5