N-(1-{7-[2-(2-chlorophenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 322171
• 分子式: C24H27ClN6O3
• 平均质量: 482.96258
• 单一同位素质量: 482.18331643
• SMILES: c1(n2c(nn1)CCN(C(=O)COc1c(Cl)cccc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1)COc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN6O3/c1-16(2)22(27-24(33)18-8-5-6-11-26-18)23-29-28-20-10-12-30(13-14-31(20)23)21(32)15-34-19-9-4-3-7-17(19)25/h3-9,11,16,22H,10,12-15H2,1-2H3,(H,27,33)
• InChIKey: XNDHCWUIZLEVAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.096895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0422192
• LogD (pH = 7.4): 2.0422785
• Log P: 2.042287
• 摩尔折射率: 128.6392 cm^3
• 极化性: 48.906128 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.25
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6