N-({7-[(2,6-dimethoxyphenyl)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: 612737
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1OC)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2CNC(=O)c1ccccn1)OC
• InChI: InChI=1S/C22H26N6O3/c1-30-18-7-5-8-19(31-2)16(18)15-27-11-9-20-25-26-21(28(20)13-12-27)14-24-22(29)17-6-3-4-10-23-17/h3-8,10H,9,11-15H2,1-2H3,(H,24,29)
• InChIKey: MZHURADHMSCUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,6-dimethoxyphenyl)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-[(2,6-dimethoxyphenyl)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-(2,6-dimethoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1624951
• LogD (pH = 7.4): 0.38824296
• Log P: 0.6473156
• 摩尔折射率: 117.6506 cm^3
• 极化性: 44.135586 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: 0.88
• LOG S: -3.49
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5