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

• ChemBase编号: 373481
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OCC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C23H28N6O3/c1-3-32-20-14-17(4-5-19(20)31-2)16-28-11-8-21-26-27-22(29(21)13-12-28)15-25-23(30)18-6-9-24-10-7-18/h4-7,9-10,14H,3,8,11-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: GINZSJJBBCAHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-ethoxy-4-methoxyphenyl)methyl]-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-ethoxy-4-methoxyphenyl)methyl]-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-ethoxy-4-methoxybenzyl)-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: 14.010132
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7446744
• LogD (pH = 7.4): 0.00668804
• Log P: 0.61827326
• 摩尔折射率: 122.7712 cm^3
• 极化性: 45.967655 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.72
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5