N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 586985
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H16FN5O/c19-13-6-2-1-5-12(13)15-8-16(24-23-15)18(25)21-10-17-20-9-11-4-3-7-14(11)22-17/h1-2,5-6,8-9H,3-4,7,10H2,(H,21,25)(H,23,24)
• InChIKey: MSQIUJHKCRQINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.069142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5049386
• LogD (pH = 7.4): 2.4961379
• Log P: 2.505082
• 摩尔折射率: 91.8236 cm^3
• 极化性: 34.88011 Å^3
• 极化表面积: 83.56 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: 1.84
• LOG S: -3.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4