3-(4-hydroxyphenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 828186
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O3/c1-24-12-18(8-2-3-9-18)11-19-17(23)16-10-15(20-21-16)13-4-6-14(22)7-5-13/h4-7,10,22H,2-3,8-9,11-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BABILTBSFPOHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.41121
• LogD (pH = 7.4): 2.40376
• Log P: 2.4113286
• 摩尔折射率: 92.4111 cm^3
• 极化性: 36.219524 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -1.93
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6