1-phenyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 824560
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H24N4O2/c25-19(11-10-18-16-8-4-5-9-17(16)21-22-18)23-12-13-24(20(26)14-23)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,21,22)
• InChIKey: BYSVPUFHMADGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• 别名: 1-phenyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.083361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6950523
• LogD (pH = 7.4): 1.695244
• Log P: 1.6952465
• 摩尔折射率: 99.8683 cm^3
• 极化性: 37.782387 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4