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

• ChemBase编号: 692281
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2,3)15-8-10-16(11-9-15)27-19-7-5-6-18(17(19)14-24-27)25-21(28)20-12-13-23-26(20)4/h8-14,18H,5-7H2,1-4H3,(H,25,28)
• InChIKey: WEZRHPWWPXDLTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5035617
• LogD (pH = 7.4): 3.5036566
• Log P: 3.5036578
• 摩尔折射率: 122.6675 cm^3
• 极化性: 42.24799 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.84
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4