3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 767605
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c19-14-5-3-4-13(10-14)17-16(11-21-22-17)18(25)20-7-9-23-8-2-1-6-15(23)12-24/h3-5,10-11,15,24H,1-2,6-9,12H2,(H,20,25)(H,21,22)
• InChIKey: GCIHFGCWZRFAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.690699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.82911736
• LogD (pH = 7.4): 0.94388956
• Log P: 1.6368152
• 摩尔折射率: 94.8247 cm^3
• 极化性: 36.734547 Å^3
• 极化表面积: 81.25 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: 2.56
• LOG S: -3.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6