4-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 375871
• 分子式: C25H37N7O3
• 平均质量: 483.60638
• 单一同位素质量: 483.29578808
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1n(nc(c1)CC(C)C)C)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)CC(C)C)C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C25H37N7O3/c1-16(2)6-10-32-20-7-9-30(24(34)21-13-18(12-17(3)4)27-29(21)5)14-19(20)23(28-32)25(35)31-11-8-26-22(33)15-31/h13,16-17H,6-12,14-15H2,1-5H3,(H,26,33)
• InChIKey: ZEPMUVWKXGWPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-(3-methylbutyl)-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: 13.542642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0839826
• LogD (pH = 7.4): 1.0840659
• Log P: 1.0840672
• 摩尔折射率: 156.6487 cm^3
• 极化性: 50.09513 Å^3
• 极化表面积: 105.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.77
• 极化表面积: 105.36 Å^2
• 可自由旋转的化学键: 5