N-(butan-2-yl)-3-(1-methyl-1H-pyrrol-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 347555
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccsc1)C
• InChI: InChI=1S/C18H22N4OS/c1-4-13(2)22(11-14-7-9-24-12-14)18(23)16-10-15(19-20-16)17-6-5-8-21(17)3/h5-10,12-13H,4,11H2,1-3H3,(H,19,20)
• InChIKey: FPKVFXZTHYUKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(1-methyl-1H-pyrrol-2-yl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(sec-butyl)-3-(1-methyl-1H-pyrrol-2-yl)-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339414
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.552809
• LogD (pH = 7.4): 3.548038
• Log P: 3.5528808
• 摩尔折射率: 98.2017 cm^3
• 极化性: 37.834255 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6