3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 820852
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C20H21N3O3S/c24-19-6-2-1-5-16(19)17-10-18(22-21-17)20(25)23(11-14-7-9-27-13-14)12-15-4-3-8-26-15/h1-2,5-7,9-10,13,15,24H,3-4,8,11-12H2,(H,21,22)
• InChIKey: ZERZNMUHOYHDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.800561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1482143
• LogD (pH = 7.4): 3.1316729
• Log P: 3.1484377
• 摩尔折射率: 105.2129 cm^3
• 极化性: 40.789856 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.72
• LOG S: -2.03
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6