N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 404857
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(ncs1)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C20H21FN4OS/c1-13-19(27-12-22-13)9-10-20(26)24-16-6-4-8-17-14(16)11-23-25(17)18-7-3-2-5-15(18)21/h2-3,5,7,11-12,16H,4,6,8-10H2,1H3,(H,24,26)
• InChIKey: PNZAITUIFCNSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.490882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1003692
• LogD (pH = 7.4): 3.1007736
• Log P: 3.1007788
• 摩尔折射率: 103.8275 cm^3
• 极化性: 39.50281 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: 3.21
• LOG S: -5.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5