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

• ChemBase编号: 689143
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O2S/c21-14(13-11-2-1-3-12(11)18-19-13)16-8-10-9-23-15(17-10)20-4-6-22-7-5-20/h9H,1-8H2,(H,16,21)(H,18,19)
• InChIKey: SOAFOEVRAZJZLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5475457
• LogD (pH = 7.4): 1.5479013
• Log P: 1.5479069
• 摩尔折射率: 88.5364 cm^3
• 极化性: 32.399467 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.23
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4