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

• ChemBase编号: 344010
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: n12c(nnc1CCN(C(=O)CCCc1sccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C21H24N6O2S/c28-20(5-1-3-17-4-2-14-30-17)26-11-8-18-24-25-19(27(18)13-12-26)15-23-21(29)16-6-9-22-10-7-16/h2,4,6-7,9-10,14H,1,3,5,8,11-13,15H2,(H,23,29)
• InChIKey: NMYLJHLOFGIDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(thiophen-2-yl)butanoyl]-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-[4-(thiophen-2-yl)butanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({7-[4-(2-thienyl)butanoyl]-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): 0.7124682
• LogD (pH = 7.4): 0.71554804
• Log P: 0.71558756
• 摩尔折射率: 115.7226 cm^3
• 极化性: 43.14051 Å^3
• 极化表面积: 93.01 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: -0.06
• LOG S: -5.0
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7