N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 641099
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N[C@H]1CC[C@H]1NC1CCCC1)C
• InChI: InChI=1S/C21H27FN4O/c1-13-20(14(2)26(25-13)17-9-7-15(22)8-10-17)21(27)24-19-12-11-18(19)23-16-5-3-4-6-16/h7-10,16,18-19,23H,3-6,11-12H2,1-2H3,(H,24,27)/t18-,19+/m1/s1
• InChIKey: IQIZNEKYCUPAJC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08897489
• LogD (pH = 7.4): 0.71182096
• Log P: 3.1226442
• 摩尔折射率: 104.3714 cm^3
• 极化性: 40.062984 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5