1-{5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 479358
• 分子式: C27H29F2N5O2
• 平均质量: 493.5482664
• 单一同位素质量: 493.22893163
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCc1ccccc1
• InChI: InChI=1S/C27H29F2N5O2/c28-22-7-4-8-23(29)20(22)17-32-13-10-24-21(18-32)26(27(36)33-14-11-25(35)30-12-16-33)31-34(24)15-9-19-5-2-1-3-6-19/h1-8H,9-18H2,(H,30,35)
• InChIKey: YYOHWBDZORPBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[5-(2,6-difluorobenzyl)-1-(2-phenylethyl)-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: 13.975931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3328469
• LogD (pH = 7.4): 2.7323093
• Log P: 2.7407494
• 摩尔折射率: 145.2483 cm^3
• 极化性: 49.829155 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6