3-cyclohexyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 448043
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cscc1
• InChI: InChI=1S/C15H19N3OS/c19-15(16-8-11-6-7-20-10-11)13-9-17-18-14(13)12-4-2-1-3-5-12/h6-7,9-10,12H,1-5,8H2,(H,16,19)(H,17,18)
• InChIKey: WWEYZBLRVORAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.313318
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1014159
• LogD (pH = 7.4): 3.1010063
• Log P: 3.1015337
• 摩尔折射率: 81.2326 cm^3
• 极化性: 30.313185 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.44
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4