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

• ChemBase编号: 368640
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1cc(C#C)ccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C25H29N5O3/c1-4-18-6-5-7-19(14-18)24(32)28-11-9-21-20(15-28)23(27-30(21)12-8-17(2)3)25(33)29-13-10-26-22(31)16-29/h1,5-7,14,17H,8-13,15-16H2,2-3H3,(H,26,31)
• InChIKey: NYVICPDKMXCXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-ethynylbenzoyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(3-ethynylbenzoyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-(3-ethynylbenzoyl)-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: 13.528202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3235469
• LogD (pH = 7.4): 1.3235472
• Log P: 1.3235476
• 摩尔折射率: 134.6721 cm^3
• 极化性: 46.773308 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.08
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5