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

• ChemBase编号: 325365
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)12-18-13-21(26(4)24-18)22(28)25(3)19-9-7-11-27(15-19)14-17-8-5-6-10-20(17)23/h5-6,8,10,13,16,19H,7,9,11-12,14-15H2,1-4H3
• InChIKey: LEQCBUILKJSGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7701391
• LogD (pH = 7.4): 3.295641
• Log P: 3.5339773
• 摩尔折射率: 122.138 cm^3
• 极化性: 41.957714 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5