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

• ChemBase编号: 330511
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1ncccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCc1ccccn1
• InChI: InChI=1S/C21H20F2N4O/c22-14-7-9-20(17(23)12-14)27-19-6-3-5-18(16(19)13-25-27)26-21(28)10-8-15-4-1-2-11-24-15/h1-2,4,7,9,11-13,18H,3,5-6,8,10H2,(H,26,28)
• InChIKey: RRCINDRJUQSGMZ-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]-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-2-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.939305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.930886
• LogD (pH = 7.4): 2.9765055
• Log P: 2.9771218
• 摩尔折射率: 101.7252 cm^3
• 极化性: 38.732815 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: 2.9
• LOG S: -6.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5