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

• ChemBase编号: 600038
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(NC(=O)C)cc1)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C22H26N6O3/c1-15(23-22(30)19-4-3-13-31-19)21-26-25-20-9-10-27(11-12-28(20)21)14-17-5-7-18(8-6-17)24-16(2)29/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,30)(H,24,29)
• InChIKey: LDFSSUVGKDCHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7823309
• LogD (pH = 7.4): -0.020892754
• Log P: 0.66120154
• 摩尔折射率: 119.0009 cm^3
• 极化性: 43.598667 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.21
• LOG S: -4.13
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6