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

• ChemBase编号: 592759
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n12c(nnc1CCN(C(=O)CCc1cc(OC)ccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H26N6O3/c1-32-19-4-2-3-17(15-19)5-6-22(30)28-12-9-20-26-27-21(29(20)14-13-28)16-25-23(31)18-7-10-24-11-8-18/h2-4,7-8,10-11,15H,5-6,9,12-14,16H2,1H3,(H,25,31)
• InChIKey: YCUULZDBZIZVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3-methoxyphenyl)propanoyl]-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-(3-methoxyphenyl)propanoyl]-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-(3-methoxyphenyl)propanoyl]-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): 0.19734694
• LogD (pH = 7.4): 0.20042673
• Log P: 0.20046628
• 摩尔折射率: 120.5409 cm^3
• 极化性: 45.141808 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: -0.39
• LOG S: -4.48
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6