1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 669430
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nn(cc1)CC)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-10-17(21-22)18(23)20-14-19(11-4-5-12-19)15-6-8-16(24-2)9-7-15/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,20,23)
• InChIKey: QQQBCPPOPDRSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2419274
• LogD (pH = 7.4): 3.2419286
• Log P: 3.2419286
• 摩尔折射率: 105.4134 cm^3
• 极化性: 36.010994 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6