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

• ChemBase编号: 399567
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(c2c(cn1)C(NC(=O)c1noc(c1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1onc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-2-12-9-16(24-27-12)19(26)23-15-4-3-5-17-13(15)10-22-25(17)18-7-6-11(20)8-14(18)21/h6-10,15H,2-5H2,1H3,(H,23,26)
• InChIKey: QNPTYZIGUOYAGH-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-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.419821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3685474
• LogD (pH = 7.4): 3.368619
• Log P: 3.3686237
• 摩尔折射率: 96.3972 cm^3
• 极化性: 35.430782 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.26
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3