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

• ChemBase编号: 423495
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C22H26N6OS/c1-30-19-6-4-17(5-7-19)16-27-12-9-21-26-25-20(28(21)14-13-27)8-11-24-22(29)18-3-2-10-23-15-18/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,24,29)
• InChIKey: VRJIATHCCNNEKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0308492
• LogD (pH = 7.4): 0.73869735
• Log P: 1.4420377
• 摩尔折射率: 122.5545 cm^3
• 极化性: 45.797195 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6