1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 694774
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc(n(n1)CC)CC(c1cc(c(cc1)OC)OC)N)c1nc(sc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1CC)c1csc(n1)C)N
• InChI: InChI=1S/C18H23N5O2S/c1-5-23-17(21-18(22-23)14-10-26-11(2)20-14)9-13(19)12-6-7-15(24-3)16(8-12)25-4/h6-8,10,13H,5,9,19H2,1-4H3
• InChIKey: MPCRYCAYPCCIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethanamine
• 别名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68977004
• LogD (pH = 7.4): 0.46660134
• Log P: 2.441245
• 摩尔折射率: 123.2813 cm^3
• 极化性: 39.457996 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.84
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7