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

• ChemBase编号: 773579
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C15H18N4OS/c20-15(14-9-3-1-4-10(9)18-19-14)16-8-7-13-17-11-5-2-6-12(11)21-13/h1-8H2,(H,16,20)(H,18,19)
• InChIKey: JVMQPRZLTLFFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2160616
• LogD (pH = 7.4): 2.2168508
• Log P: 2.2168617
• 摩尔折射率: 82.5041 cm^3
• 极化性: 30.355677 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4