4-[1-(3-methylbutyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 431920
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)Cc1sccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)Cc1cccs1)C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C22H29N5O3S/c1-15(2)5-9-27-18-6-8-25(20(29)12-16-4-3-11-31-16)13-17(18)21(24-27)22(30)26-10-7-23-19(28)14-26/h3-4,11,15H,5-10,12-14H2,1-2H3,(H,23,28)
• InChIKey: IHQGJFXYAYKMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-[2-(thiophen-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1-(3-methylbutyl)-5-(2-thienylacetyl)-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: 13.552312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0657583
• LogD (pH = 7.4): 1.0657587
• Log P: 1.0657591
• 摩尔折射率: 130.4411 cm^3
• 极化性: 44.954285 Å^3
• 极化表面积: 87.54 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: 3.06
• LOG S: -3.42
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5