N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 818548
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N(Cc2sccc2)C(CO)CC)cc(n[nH]1)C(C)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)C(C)C)Cc1cccs1)CO
• InChI: InChI=1S/C16H23N3O2S/c1-4-12(10-20)19(9-13-6-5-7-22-13)16(21)15-8-14(11(2)3)17-18-15/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,17,18)
• InChIKey: XBGDRESRXLXFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-isopropyl-N-(thiophen-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-isopropyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.710907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7565403
• LogD (pH = 7.4): 2.7545986
• Log P: 2.7566655
• 摩尔折射率: 89.0252 cm^3
• 极化性: 33.518574 Å^3
• 极化表面积: 69.22 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: 2.98
• LOG S: -4.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7