N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 564905
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1[nH]c2c(c1CNC(=O)CCc1sccc1)CCC2
• Canonical SMILES: O=C(CCc1cccs1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H17N3OS/c18-14(7-6-10-3-2-8-19-10)15-9-13-11-4-1-5-12(11)16-17-13/h2-3,8H,1,4-7,9H2,(H,15,18)(H,16,17)
• InChIKey: FHXQJYPNGTWNGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(thiophen-2-yl)propanamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.011418
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2669733
• LogD (pH = 7.4): 2.2670844
• Log P: 2.2670858
• 摩尔折射率: 76.4199 cm^3
• 极化性: 28.60858 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 1.8
• LOG S: -3.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5