3-propyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 421635
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N4OS/c1-2-4-16-9-17(21-20-16)18(23)22(12-15-6-8-24-13-15)11-14-5-3-7-19-10-14/h3,5-10,13H,2,4,11-12H2,1H3,(H,20,21)
• InChIKey: WWVCVRGTIQGVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.758714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7112195
• LogD (pH = 7.4): 2.7807522
• Log P: 2.7836137
• 摩尔折射率: 96.4882 cm^3
• 极化性: 36.043854 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.55
• LOG S: -1.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7