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

• ChemBase编号: 399530
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN4O/c1-15(2)19-12-20(25(4)23-19)21(27)24(3)17-9-7-11-26(14-17)13-16-8-5-6-10-18(16)22/h5-6,8,10,12,15,17H,7,9,11,13-14H2,1-4H3
• InChIKey: QDBICCLXRZTUJZ-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-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-isopropyl-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): 1.5824591
• LogD (pH = 7.4): 3.107439
• Log P: 3.3453758
• 摩尔折射率: 117.5629 cm^3
• 极化性: 40.118603 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4