N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 730376
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-12-9-16(21-20-12)17(23)19-14-6-4-8-22(11-14)10-13-5-2-3-7-15(13)18/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: SHJMPVGPSBTTPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.007127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7859886
• LogD (pH = 7.4): 2.144248
• Log P: 2.288542
• 摩尔折射率: 88.5575 cm^3
• 极化性: 32.854015 Å^3
• 极化表面积: 61.02 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: 2.96
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4