N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 485334
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(nc(c(c1C)CNC(=O)CCC1N(C)CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)c1ccc(cc1)F)CCC1CCCCN1C
• InChI: InChI=1S/C21H29FN4O/c1-15-20(16(2)26(24-15)19-9-7-17(22)8-10-19)14-23-21(27)12-11-18-6-4-5-13-25(18)3/h7-10,18H,4-6,11-14H2,1-3H3,(H,23,27)
• InChIKey: PXHYIVBBKKGXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.08269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5839112
• LogD (pH = 7.4): 0.69406724
• Log P: 2.8046184
• 摩尔折射率: 106.9901 cm^3
• 极化性: 40.996082 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6