1-methyl-N-[(3-methyloxetan-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 821673
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(COC1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)10-5-11(16(4)15-10)12(17)14-6-13(3)7-18-8-13/h5,9H,6-8H2,1-4H3,(H,14,17)
• InChIKey: GZAMJYLXKZRPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9927041
• LogD (pH = 7.4): 0.9927799
• Log P: 0.9927809
• 摩尔折射率: 80.7885 cm^3
• 极化性: 26.377623 Å^3
• 极化表面积: 56.15 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: 0.05
• LOG S: -2.39
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4