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

• ChemBase编号: 767430
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12c([nH]nc2CC)CCN(C(=O)CC2C(=O)NCCN2CCC(C)C)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CC1N(CCNC1=O)CCC(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-15-14-12-24(9-6-16(14)22-21-15)18(25)11-17-19(26)20-7-10-23(17)8-5-13(2)3/h13,17H,4-12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: HGPNPWAITANYTK-UHFFFAOYSA-N

名称和登记号

名称

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

• 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
• Acid pKa: 13.913221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1603451
• LogD (pH = 7.4): 0.4083346
• Log P: 0.6833925
• 摩尔折射率: 102.2056 cm^3
• 极化性: 39.014698 Å^3

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.69