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

• ChemBase编号: 359256
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n12c(nnc1CCN(C(=O)c1cc(cc(c1)C)C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C22H24N6O2/c1-15-11-16(2)13-18(12-15)22(30)27-8-5-19-25-26-20(28(19)10-9-27)14-24-21(29)17-3-6-23-7-4-17/h3-4,6-7,11-13H,5,8-10,14H2,1-2H3,(H,24,29)
• InChIKey: WGFHLJCFJRUYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,5-dimethylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[7-(3,5-dimethylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[7-(3,5-dimethylbenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.979014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95712686
• LogD (pH = 7.4): 0.96020675
• Log P: 0.96024626
• 摩尔折射率: 115.5077 cm^3
• 极化性: 42.244095 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -5.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4