3-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 324221
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(n[nH]1)C1CC1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H24FN5O/c1-22(2)10-19(25-21(29)18-9-17(26-27-18)13-6-7-13)16-12-24-28(20(16)11-22)15-5-3-4-14(23)8-15/h3-5,8-9,12-13,19H,6-7,10-11H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: QPGYYIMBIBLIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.475666
• LogD (pH = 7.4): 3.47378
• Log P: 3.47586
• 摩尔折射率: 110.0164 cm^3
• 极化性: 41.26762 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4