3-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase编号: 858780
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc(sc1)C)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C17H18N6OS/c1-12-19-14(11-25-12)17(24)22-6-4-15-20-21-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10-11H,4,6-9H2,1H3
• InChIKey: ZPCLBURWNNQJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[7-(2-methyl-1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• 别名: 7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(3-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.029404802
• LogD (pH = 7.4): 0.18406051
• Log P: 0.18655995
• 摩尔折射率: 95.9503 cm^3
• 极化性: 35.391323 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -1.18
• LOG S: -0.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3