4-ethyl-2-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole

• ChemBase编号: 368119
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2CCc3n(c(nn3)c3ccccc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1)C
• InChI: InChI=1S/C19H21N5OS/c1-3-15-17(26-13(2)20-15)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
• InChIKey: MLHFSTGUSNJXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-methyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,3-thiazole
• 别名: 7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-phenyl-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): 2.0498717
• LogD (pH = 7.4): 2.0500903
• Log P: 2.0500932
• 摩尔折射率: 113.4207 cm^3
• 极化性: 38.75548 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3