N-(1-{7-[(2,4-dimethoxy-3-methylphenyl)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: 423491
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C24H30N6O3/c1-16-20(32-3)8-7-19(22(16)33-4)15-29-11-9-21-27-28-23(30(21)13-12-29)17(2)26-24(31)18-6-5-10-25-14-18/h5-8,10,14,17H,9,11-13,15H2,1-4H3,(H,26,31)
• InChIKey: OTLITQJOQKSJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxy-3-methylphenyl)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-dimethoxy-3-methylphenyl)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-dimethoxy-3-methylbenzyl)-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): -0.6990329
• LogD (pH = 7.4): 0.9620477
• Log P: 1.3436509
• 摩尔折射率: 127.5577 cm^3
• 极化性: 47.73041 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: 1.34
• LOG S: -4.08
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5