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

• ChemBase编号: 530640
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C25H34N6O3/c1-4-30(5-2)20-8-6-19(7-9-20)17-29-13-12-23-27-28-24(31(23)15-14-29)16-26-25(32)22-11-10-21(34-22)18-33-3/h6-11H,4-5,12-18H2,1-3H3,(H,26,32)
• InChIKey: HARKBTOAAMKZAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4036977
• LogD (pH = 7.4): 0.7083336
• Log P: 1.4721645
• 摩尔折射率: 135.0144 cm^3
• 极化性: 49.73279 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.91
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 6