3-(1,3-benzothiazol-2-yl)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 569359
• 分子式: C23H20F2N4OS
• 平均质量: 438.4929064
• 单一同位素质量: 438.13258872
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1nc3c(s1)cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H20F2N4OS/c24-14-10-15(25)12-16(11-14)29-20-6-3-5-18(17(20)13-26-29)27-22(30)8-9-23-28-19-4-1-2-7-21(19)31-23/h1-2,4,7,10-13,18H,3,5-6,8-9H2,(H,27,30)
• InChIKey: NLPPEOVUTQFKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.98499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.326531
• LogD (pH = 7.4): 4.326712
• Log P: 4.326715
• 摩尔折射率: 114.802 cm^3
• 极化性: 44.907677 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -7.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5