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

• ChemBase编号: 441577
• 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)CCc1ccncc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CCc1ccncc1
• InChI: InChI=1S/C21H20F2N4O/c22-15-10-16(23)12-17(11-15)27-20-3-1-2-19(18(20)13-25-27)26-21(28)5-4-14-6-8-24-9-7-14/h6-13,19H,1-5H2,(H,26,28)
• InChIKey: QJUWKAVCGCAUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.920075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9865596
• LogD (pH = 7.4): 3.1014638
• Log P: 3.103206
• 摩尔折射率: 102.149 cm^3
• 极化性: 38.729614 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: -6.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5