N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 468070
• 分子式: C20H19F2N3O2S
• 平均质量: 403.4455664
• 单一同位素质量: 403.1166043
• SMILES: n1(c2c(cn1)C(NC(=O)c1sc(cc1)COC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2N3O2S/c1-27-11-13-6-8-19(28-13)20(26)24-16-3-2-4-17-14(16)10-23-25(17)18-7-5-12(21)9-15(18)22/h5-10,16H,2-4,11H2,1H3,(H,24,26)
• InChIKey: YBVGANHOWZBCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.893782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8171656
• LogD (pH = 7.4): 3.8172407
• Log P: 3.8172417
• 摩尔折射率: 103.8946 cm^3
• 极化性: 38.85606 Å^3
• 极化表面积: 56.15 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: 4.02
• LOG S: -6.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4