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

• ChemBase编号: 730439
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N5O/c1-13-7-8-15(11-14(13)2)25-18-6-4-5-17(16(18)12-22-25)23-20(26)19-9-10-21-24(19)3/h7-12,17H,4-6H2,1-3H3,(H,23,26)
• InChIKey: NBUIWYZGVVXMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9853482
• LogD (pH = 7.4): 2.985443
• Log P: 2.9854443
• 摩尔折射率: 114.084 cm^3
• 极化性: 38.48765 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: 3.25
• LOG S: -6.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3