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

• ChemBase编号: 491364
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1n(nc(c1)C)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H24FN5O/c1-13-8-18(26(4)25-13)20(28)24-17-10-21(2,3)11-19-16(17)12-23-27(19)15-7-5-6-14(22)9-15/h5-9,12,17H,10-11H2,1-4H3,(H,24,28)
• InChIKey: AAYILTBOWPSKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8195407
• LogD (pH = 7.4): 2.8197374
• Log P: 2.8197398
• 摩尔折射率: 117.8332 cm^3
• 极化性: 40.074104 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3