N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 339858
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1(nc(c(c1C)C(=O)NCc1n[nH]c2c1CCC2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H20FN5O/c1-11-18(12(2)25(24-11)14-8-6-13(20)7-9-14)19(26)21-10-17-15-4-3-5-16(15)22-23-17/h6-9H,3-5,10H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: GUQVXTCAWRBWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(4-fluorophenyl)-3,5-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.551977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.488613
• LogD (pH = 7.4): 2.488918
• Log P: 2.4889224
• 摩尔折射率: 99.0429 cm^3
• 极化性: 36.324417 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.73
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4