2-methyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole

• ChemBase编号: 762800
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-14-20-16(13-26-14)19(25)23-10-9-18-22-21-17(24(18)12-11-23)8-7-15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3
• InChIKey: FAIGNXRTMZFUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole
• IUPAC传统名: 2-methyl-4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,3-thiazole
• 别名: 7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8482667
• LogD (pH = 7.4): 1.8487943
• Log P: 1.848801
• 摩尔折射率: 102.7082 cm^3
• 极化性: 38.021946 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4