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

• ChemBase编号: 370286
• 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)c1c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-14-17(12-23-26-14)21(28)25-19-6-5-7-20-18(19)13-24-27(20)16-10-8-15(9-11-16)22(2,3)4/h8-13,19H,5-7H2,1-4H3,(H,23,26)(H,25,28)
• InChIKey: NBSBQWBHBGRTRC-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]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.826187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5910645
• LogD (pH = 7.4): 3.5911858
• Log P: 3.5913508
• 摩尔折射率: 112.1655 cm^3
• 极化性: 42.2471 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: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -6.91
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4