N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 436983
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(Cc1ccc(N(C)C)cc1)CO
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(Cc1ccc(cc1)N(C)C)CO
• InChI: InChI=1S/C18H26N4O2/c1-4-5-14-11-17(21-20-14)18(24)19-15(12-23)10-13-6-8-16(9-7-13)22(2)3/h6-9,11,15,23H,4-5,10,12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: DBPODBUNGBUTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{1-[4-(dimethylamino)benzyl]-2-hydroxyethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.792311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9380922
• LogD (pH = 7.4): 2.0359237
• Log P: 2.0390651
• 摩尔折射率: 97.1761 cm^3
• 极化性: 35.98355 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8