N-({7-[(3,4-dimethoxyphenyl)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: 348544
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1
• InChI: InChI=1S/C22H26N6O3/c1-30-18-4-3-16(13-19(18)31-2)15-27-10-7-20-25-26-21(28(20)12-11-27)14-24-22(29)17-5-8-23-9-6-17/h3-6,8-9,13H,7,10-12,14-15H2,1-2H3,(H,24,29)
• InChIKey: OCXGRUTVVZMFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-(3,4-dimethoxybenzyl)-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): -2.101713
• LogD (pH = 7.4): -0.35030833
• Log P: 0.2614653
• 摩尔折射率: 118.0226 cm^3
• 极化性: 44.131134 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: 0.18
• LOG S: -3.13
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5