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

• ChemBase编号: 481445
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O/c1-22(2,3)16-10-12-17(13-11-16)25-20-9-5-8-19(18(20)14-23-25)24-21(26)15-6-4-7-15/h10-15,19H,4-9H2,1-3H3,(H,24,26)
• InChIKey: ZLOAPDPMDCJTBZ-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclobutanecarboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.525906
• LogD (pH = 7.4): 4.525986
• Log P: 4.525987
• 摩尔折射率: 105.2163 cm^3
• 极化性: 40.9476 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4