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

• ChemBase编号: 347507
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H23FN4O2/c21-14-5-3-4-13(12-14)19-20(27)22-10-11-25(19)18(26)9-8-17-15-6-1-2-7-16(15)23-24-17/h3-5,12,19H,1-2,6-11H2,(H,22,27)(H,23,24)
• InChIKey: XOTDQJIPXWWWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.031703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.892549
• LogD (pH = 7.4): 1.8927399
• Log P: 1.8927432
• 摩尔折射率: 99.7683 cm^3
• 极化性: 37.4903 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.5
• LOG S: -3.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4