N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopentanecarboxamide

• ChemBase编号: 394701
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)C1CCCC1)(C)C
• Canonical SMILES: O=C(C1CCCC1)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O/c1-21(2)11-18(24-20(26)14-6-3-4-7-14)17-13-23-25(19(17)12-21)16-9-5-8-15(22)10-16/h5,8-10,13-14,18H,3-4,6-7,11-12H2,1-2H3,(H,24,26)
• InChIKey: LKTONWNQPXAGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopentanecarboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.827101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.155192
• LogD (pH = 7.4): 4.155267
• Log P: 4.1552677
• 摩尔折射率: 100.3915 cm^3
• 极化性: 38.82206 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3