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

• ChemBase编号: 709308
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c26-20(11-10-18-16-8-4-5-9-17(16)23-24-18)25-13-12-22-21(27)19(25)14-15-6-2-1-3-7-15/h1-3,6-7,19H,4-5,8-14H2,(H,22,27)(H,23,24)
• InChIKey: RHOKPSUZFLUZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0385084
• LogD (pH = 7.4): 2.0386999
• Log P: 2.0387025
• 摩尔折射率: 104.3069 cm^3
• 极化性: 39.63313 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5