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

• ChemBase编号: 331640
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(n2c(nn1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C23H28ClN5O2/c1-15(2)23(30)25-16(3)22-27-26-21-10-11-28(12-13-29(21)22)14-17-8-9-20(31-17)18-6-4-5-7-19(18)24/h4-9,15-16H,10-14H2,1-3H3,(H,25,30)
• InChIKey: LFQUPXCXQWLTSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55122846
• LogD (pH = 7.4): 2.3111372
• Log P: 2.9841099
• 摩尔折射率: 122.4873 cm^3
• 极化性: 47.651085 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.97
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5