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

• ChemBase编号: 672768
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)Cc1ccn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N6O3/c1-30-12-7-21(18-30)17-25(35)32-13-9-23-22(19-32)26(27(36)31-14-10-24(34)28-11-16-31)29-33(23)15-8-20-5-3-2-4-6-20/h2-7,12,18H,8-11,13-17,19H2,1H3,(H,28,34)
• InChIKey: GOUWFZRWZUOMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-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-(1-methylpyrrol-3-yl)acetyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepan-5-one
• 别名: 1-{[5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-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: 13.886245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0956662
• LogD (pH = 7.4): 1.0956666
• Log P: 1.0956668
• 摩尔折射率: 148.8515 cm^3
• 极化性: 51.550404 Å^3
• 极化表面积: 92.47 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.57
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 6