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

• ChemBase编号: 318554
• 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[nH]c(c1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-14-12-19(26-25-14)21(28)24-18-6-5-7-20-17(18)13-23-27(20)16-10-8-15(9-11-16)22(2,3)4/h8-13,18H,5-7H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: BJWGVPXUBQLRJG-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]-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.989809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0452924
• LogD (pH = 7.4): 4.044303
• Log P: 4.0453925
• 摩尔折射率: 112.3517 cm^3
• 极化性: 42.25236 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: 4.69
• LOG S: -7.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4