N-(1-benzothiophen-5-ylmethyl)-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 503589
• 分子式: C18H14N4OS
• 平均质量: 334.39496
• 单一同位素质量: 334.08883209
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H14N4OS/c23-18(16-10-15(21-22-16)14-3-1-2-7-19-14)20-11-12-4-5-17-13(9-12)6-8-24-17/h1-10H,11H2,(H,20,23)(H,21,22)
• InChIKey: OFGQHAQYGPHEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.853878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0732923
• LogD (pH = 7.4): 3.0588617
• Log P: 3.0734987
• 摩尔折射率: 93.786 cm^3
• 极化性: 37.647285 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4