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

• ChemBase编号: 633574
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cscc1
• InChI: InChI=1S/C12H13N3OS/c16-12(13-6-8-3-4-17-7-8)11-5-10(14-15-11)9-1-2-9/h3-5,7,9H,1-2,6H2,(H,13,16)(H,14,15)
• InChIKey: HCVFYNXIMQLMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711862
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6877103
• LogD (pH = 7.4): 1.6857666
• Log P: 1.6878288
• 摩尔折射率: 67.3071 cm^3
• 极化性: 24.811966 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: 2.73
• LOG S: -4.08
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4