N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-3-methoxypiperidine-1-carboxamide

• ChemBase编号: 373091
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1n(C)nc(c1c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H25FN4O2/c1-4-16-17(13-7-9-14(20)10-8-13)18(23(2)22-16)21-19(25)24-11-5-6-15(12-24)26-3/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,25)
• InChIKey: BSBPFNCDCSZHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-3-methoxypiperidine-1-carboxamide
• IUPAC传统名: N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-3-methoxypiperidine-1-carboxamide
• 别名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-3-methoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.088786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.882107
• LogD (pH = 7.4): 2.8823326
• Log P: 2.8823361
• 摩尔折射率: 110.3735 cm^3
• 极化性: 38.29778 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4