N-(1-{7-[2-(3-fluorophenyl)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: 407725
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1cc(F)ccc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H27FN6O2/c1-16(2)22(27-24(33)19-8-3-4-10-26-19)23-29-28-20-9-11-30(12-13-31(20)23)21(32)15-17-6-5-7-18(25)14-17/h3-8,10,14,16,22H,9,11-13,15H2,1-2H3,(H,27,33)
• InChIKey: CZPCBPROZVENHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(3-fluorophenyl)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-(3-fluorophenyl)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-[(3-fluorophenyl)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: 12.169139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8983127
• LogD (pH = 7.4): 1.8983732
• Log P: 1.8983806
• 摩尔折射率: 122.8106 cm^3
• 极化性: 45.98423 Å^3
• 极化表面积: 93.01 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: 2.75
• LOG S: -5.53
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5