N-(1-{7-[(2,3-dimethoxyphenyl)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: 378556
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OC)ccc1)OC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C23H28N6O3/c1-16(25-23(30)17-7-5-10-24-14-17)22-27-26-20-9-11-28(12-13-29(20)22)15-18-6-4-8-19(31-2)21(18)32-3/h4-8,10,14,16H,9,11-13,15H2,1-3H3,(H,25,30)
• InChIKey: GMPAOGHCQJWVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-(2,3-dimethoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1000745
• LogD (pH = 7.4): 0.51316774
• Log P: 0.8302295
• 摩尔折射率: 122.5165 cm^3
• 极化性: 45.96846 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.13
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5