5-(4-fluoropiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 719501
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)F)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)F)C(=O)O
• InChI: InChI=1S/C16H22FN3O2/c1-2-7-20-14-4-3-12(19-8-5-11(17)6-9-19)10-13(14)15(18-20)16(21)22/h2,11-12H,1,3-10H2,(H,21,22)
• InChIKey: RACWNYXRFIRZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoropiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(4-fluoropiperidin-1-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(4-fluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9091322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8080296
• LogD (pH = 7.4): -0.8251563
• Log P: -0.8079092
• 摩尔折射率: 93.9505 cm^3
• 极化性: 30.984638 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.66
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4