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

• ChemBase编号: 398502
• 分子式: C23H32ClN5O3
• 平均质量: 461.98488
• 单一同位素质量: 461.21936759
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1c(Cl)cccc1)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C23H32ClN5O3/c1-16(2)14-19(25-21(30)9-13-32-3)23-27-26-20-8-10-28(11-12-29(20)23)22(31)15-17-6-4-5-7-18(17)24/h4-7,16,19H,8-15H2,1-3H3,(H,25,30)
• InChIKey: YPCNLJINHNFZFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.819636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7668256
• LogD (pH = 7.4): 1.766875
• Log P: 1.7668772
• 摩尔折射率: 125.0882 cm^3
• 极化性: 47.767372 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7