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

• ChemBase编号: 367807
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(cc1)OC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C22H24N6O3/c1-31-18-4-2-16(3-5-18)14-21(29)27-11-8-19-25-26-20(28(19)13-12-27)15-24-22(30)17-6-9-23-10-7-17/h2-7,9-10H,8,11-15H2,1H3,(H,24,30)
• InChIKey: TUKMHLYATXEJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(4-methoxyphenyl)acetyl]-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-[2-(4-methoxyphenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({7-[2-(4-methoxyphenyl)acetyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24722168
• LogD (pH = 7.4): -0.24414194
• Log P: -0.24410239
• 摩尔折射率: 115.9399 cm^3
• 极化性: 43.305218 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.17
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5