methyl[(1S)-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]amine

• ChemBase编号: 835642
• 分子式: C17H18N6S2
• 平均质量: 370.49502
• 单一同位素质量: 370.10343661
• SMILES: n1c(nn(c1[C@@H](NC)C)c1cc2sc(nc2cc1)C)c1nc(sc1)C
• Canonical SMILES: CN[C@H](c1nc(nn1c1ccc2c(c1)sc(n2)C)c1csc(n1)C)C
• InChI: InChI=1S/C17H18N6S2/c1-9(18-4)17-21-16(14-8-24-10(2)19-14)22-23(17)12-5-6-13-15(7-12)25-11(3)20-13/h5-9,18H,1-4H3/t9-/m0/s1
• InChIKey: UFYMOSBGHCVIBW-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1S)-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl]amine
• IUPAC传统名: methyl[(1S)-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethyl]amine
• 别名: (1S)-N-methyl-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85995936
• LogD (pH = 7.4): 2.617735
• Log P: 3.3753622
• 摩尔折射率: 110.8623 cm^3
• 极化性: 40.451717 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4