N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 742041
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-24(20(26)19-16-8-4-10-18(16)22-23-19)15-7-5-11-25(13-15)12-14-6-2-3-9-17(14)21/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: BYFXCBHXJBZOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.94239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.390148
• LogD (pH = 7.4): 2.8750634
• Log P: 3.084436
• 摩尔折射率: 101.2172 cm^3
• 极化性: 37.56478 Å^3
• 极化表面积: 52.23 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: 2.99
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4