N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 426296
• 分子式: C22H23F2N5OS
• 平均质量: 443.5127264
• 单一同位素质量: 443.15913782
• SMILES: n1(c2c(cn1)C(NC(=O)c1sc(nc1)CN1CCCC1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C22H23F2N5OS/c23-14-6-7-19(16(24)10-14)29-18-5-3-4-17(15(18)11-26-29)27-22(30)20-12-25-21(31-20)13-28-8-1-2-9-28/h6-7,10-12,17H,1-5,8-9,13H2,(H,27,30)
• InChIKey: SIZKZMFUABPNIK-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]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.47236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0505078
• LogD (pH = 7.4): 3.0541027
• Log P: 3.107737
• 摩尔折射率: 116.0567 cm^3
• 极化性: 43.592503 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5