3-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one

• ChemBase编号: 419075
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1C(=O)NCCN1CCC(C)C)C2)C1CC1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)c(n[nH]2)C1CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-13(2)5-8-24-10-7-21-20(27)17(24)11-18(26)25-9-6-16-15(12-25)19(23-22-16)14-3-4-14/h13-14,17H,3-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: GSASCAOBZYCTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• IUPAC传统名: 3-(2-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• 别名: 3-[2-(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.82476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0799468
• LogD (pH = 7.4): 0.48806143
• Log P: 0.76265293
• 摩尔折射率: 104.9779 cm^3
• 极化性: 40.129276 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6