N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 783328
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4OS2/c1-20-8-12-16-9(7-21-12)5-6-15-14(19)13-10-3-2-4-11(10)17-18-13/h7H,2-6,8H2,1H3,(H,15,19)(H,17,18)
• InChIKey: URACKVPSMZINNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.947662
• LogD (pH = 7.4): 1.9477633
• Log P: 1.9477656
• 摩尔折射率: 87.1803 cm^3
• 极化性: 32.463852 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6