N-cyclopentyl-3-ethyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 837973
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25N3OS/c1-4-16-13(3)17(20-19-16)18(22)21(14-7-5-6-8-14)11-15-10-9-12(2)23-15/h9-10,14H,4-8,11H2,1-3H3,(H,19,20)
• InChIKey: UQPUTKAFKPNSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-ethyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-5-ethyl-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-ethyl-4-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4785557
• LogD (pH = 7.4): 4.478644
• Log P: 4.4786677
• 摩尔折射率: 95.7263 cm^3
• 极化性: 35.67521 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.35
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5