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

• ChemBase编号: 651470
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n12c(nnc1CCN(C(=O)c1nc(sc1)CCC)CC2)C(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H23N5OS/c1-4-5-14-17-12(10-23-14)16(22)20-7-6-13-18-19-15(11(2)3)21(13)9-8-20/h10-11H,4-9H2,1-3H3
• InChIKey: UDYPEJGBVKGVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-2-propyl-1,3-thiazole
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-propyl-1,3-thiazole
• 别名: 3-isopropyl-7-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-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): 1.9580722
• LogD (pH = 7.4): 1.9585136
• Log P: 1.9585192
• 摩尔折射率: 91.8146 cm^3
• 极化性: 34.05377 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: 0.47
• LOG S: -2.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4