N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 783580
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-8-18-15-19(25-24-18)20(26)23-13-11-22(17-9-6-5-7-10-17)12-14-27-21(2,3)16-22/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: MTRGKROWDRQMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.79852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4674783
• LogD (pH = 7.4): 3.465936
• Log P: 3.4676266
• 摩尔折射率: 109.016 cm^3
• 极化性: 41.550423 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.71
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7