1-ethyl-3-(propan-2-yl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 316795
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ccc(cc1)OC(C)C)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23-19(13-18(22-23)14(2)3)20(24)21-12-11-16-7-9-17(10-8-16)25-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,21,24)
• InChIKey: NNYVOXKLQDWOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(4-isopropoxyphenyl)ethyl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(4-isopropoxyphenyl)ethyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7558978
• LogD (pH = 7.4): 3.7559688
• Log P: 3.7559695
• 摩尔折射率: 112.3537 cm^3
• 极化性: 38.497604 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: 3.29
• LOG S: -4.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8