1-[1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 761161
• 分子式: C24H30F3N5O2
• 平均质量: 477.5225096
• 单一同位素质量: 477.23515989
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(CC(F)(F)F)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(CC(F)(F)F)C)CCc1ccccc1
• InChI: InChI=1S/C24H30F3N5O2/c1-17(15-24(25,26)27)31-11-8-20-19(16-31)22(23(34)30-12-9-21(33)28-10-14-30)29-32(20)13-7-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,28,33)
• InChIKey: DQDSWTTXXWJATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenylethyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.982349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67417175
• LogD (pH = 7.4): 1.8961042
• Log P: 1.9933931
• 摩尔折射率: 134.5236 cm^3
• 极化性: 45.6588 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.81
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6