N-[(7-{[3-(2-hydroxyethoxy)phenyl]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: 833905
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O3/c29-12-13-31-18-5-3-4-17(14-18)16-27-9-7-20-25-26-21(28(20)11-10-27)15-24-22(30)19-6-1-2-8-23-19/h1-6,8,14,29H,7,9-13,15-16H2,(H,24,30)
• InChIKey: KTFUDXSCDQJYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[3-(2-hydroxyethoxy)phenyl]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-{[3-(2-hydroxyethoxy)phenyl]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-[3-(2-hydroxyethoxy)benzyl]-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: 14.3388605
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3194232
• LogD (pH = 7.4): -0.55918497
• Log P: 0.114884876
• 摩尔折射率: 117.4797 cm^3
• 极化性: 44.080082 Å^3
• 极化表面积: 105.4 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: 2
• Log P: -0.07
• LOG S: -3.61
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 8