4-[5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 338321
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(cc([nH]1)C)C)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C27H32N6O3/c1-18-15-19(2)29-24(18)26(35)31-13-10-22-21(16-31)25(27(36)32-14-11-28-23(34)17-32)30-33(22)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,15,29H,6,9-14,16-17H2,1-2H3,(H,28,34)
• InChIKey: DEUUTHZRIHKCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.601127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7323644
• LogD (pH = 7.4): 1.7323649
• Log P: 1.7323651
• 摩尔折射率: 149.8734 cm^3
• 极化性: 51.272697 Å^3
• 极化表面积: 103.33 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: 2
• Log P: 2.38
• LOG S: -5.66
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 6