1-ethyl-N-[3-(2-methoxyphenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 612503
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-22-17(13-16(21-22)14(2)3)19(23)20-12-8-10-15-9-6-7-11-18(15)24-4/h6-7,9,11,13-14H,5,8,10,12H2,1-4H3,(H,20,23)
• InChIKey: TYKSFTUGJRQWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(2-methoxyphenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[3-(2-methoxyphenyl)propyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[3-(2-methoxyphenyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4270835
• LogD (pH = 7.4): 3.4271543
• Log P: 3.4271553
• 摩尔折射率: 107.7873 cm^3
• 极化性: 36.656662 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8