N-(1-{7-[(2,4,5-trimethoxyphenyl)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: 344085
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C)OC
• InChI: InChI=1S/C24H30N6O4/c1-16(26-24(31)17-6-5-8-25-14-17)23-28-27-22-7-9-29(10-11-30(22)23)15-18-12-20(33-3)21(34-4)13-19(18)32-2/h5-6,8,12-14,16H,7,9-11,15H2,1-4H3,(H,26,31)
• InChIKey: AQJMZHNZUAFGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4,5-trimethoxyphenyl)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-(1-{7-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{1-[7-(2,4,5-trimethoxybenzyl)-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: 13.791163
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.97893864
• LogD (pH = 7.4): 0.4814623
• Log P: 0.67255825
• 摩尔折射率: 128.9797 cm^3
• 极化性: 48.502556 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.49
• LOG S: -3.61
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 5