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

• ChemBase编号: 530509
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H28ClN5O2/c1-16(2)14-19(25-23(30)20-4-3-13-31-20)22-27-26-21-9-10-28(11-12-29(21)22)15-17-5-7-18(24)8-6-17/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: OIZGZMLFUMZUPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.97
• 极化表面积: 76.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9079152
• LogD (pH = 7.4): 2.6587164
• Log P: 3.281646
• 摩尔折射率: 122.6163 cm^3
• 极化性: 46.09227 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7