N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 547921
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H29N3O2/c1-5-20-15(10-14(19-20)13(3)4)16(21)18-11-17(8-7-9-17)12-22-6-2/h10,13H,5-9,11-12H2,1-4H3,(H,18,21)
• InChIKey: POYHOLFVNSBHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4493618
• LogD (pH = 7.4): 2.4494328
• Log P: 2.4494338
• 摩尔折射率: 99.5711 cm^3
• 极化性: 33.723984 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: 1.94
• LOG S: -3.1
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8