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

• ChemBase编号: 313535
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H24FN3O/c22-17-7-5-15(6-8-17)16-11-13-25(14-12-16)21(26)10-9-20-18-3-1-2-4-19(18)23-24-20/h5-8,11H,1-4,9-10,12-14H2,(H,23,24)
• InChIKey: ZZQNPTSOIKIDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3924868
• LogD (pH = 7.4): 3.3933613
• Log P: 3.3933725
• 摩尔折射率: 102.0575 cm^3
• 极化性: 37.904697 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4