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

• ChemBase编号: 675859
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H23N3OS/c1-3-19-11-10-16(18-19)17(21)20(14-6-4-5-7-14)12-15-9-8-13(2)22-15/h8-11,14H,3-7,12H2,1-2H3
• InChIKey: JFSDKBITEHCWBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0796723
• LogD (pH = 7.4): 4.079674
• Log P: 4.079674
• 摩尔折射率: 101.1818 cm^3
• 极化性: 33.91497 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5