5-(methoxymethyl)-N-{3-methyl-1-[7-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide

• ChemBase编号: 435310
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ncccc1)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C24H32N6O3/c1-17(2)14-20(26-24(31)21-8-7-19(33-21)16-32-3)23-28-27-22-9-11-29(12-13-30(22)23)15-18-6-4-5-10-25-18/h4-8,10,17,20H,9,11-16H2,1-3H3,(H,26,31)
• InChIKey: UELWIYOWAKUHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{3-methyl-1-[7-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{3-methyl-1-[7-(pyridin-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{3-methyl-1-[7-(2-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6755349
• LogD (pH = 7.4): 0.97160155
• Log P: 1.3371786
• 摩尔折射率: 126.577 cm^3
• 极化性: 47.703987 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.25
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7