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

• ChemBase编号: 440743
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN5O/c1-26-11-6-10-21(26)19-13-20(25-24-19)22(29)27(2)17-8-5-12-28(15-17)14-16-7-3-4-9-18(16)23/h3-4,6-7,9-11,13,17H,5,8,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: MLVVDZJPSOMLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3533984
• LogD (pH = 7.4): 2.8663483
• Log P: 3.1034446
• 摩尔折射率: 112.8512 cm^3
• 极化性: 43.316254 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.98
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5