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

• ChemBase编号: 446914
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O2/c1-16-13-17(6-7-19(16)30-2)15-27-10-8-20-25-26-21(28(20)12-11-27)14-24-22(29)18-5-3-4-9-23-18/h3-7,9,13H,8,10-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: NQLGDLHOWOGHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({7-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-{[7-(4-methoxy-3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1320112
• LogD (pH = 7.4): 0.63033676
• Log P: 1.3184083
• 摩尔折射率: 116.2286 cm^3
• 极化性: 43.36643 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5