N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 554411
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20N4OS/c1-9(16-18-12-6-2-3-8-13(12)22-16)17-15(21)14-10-5-4-7-11(10)19-20-14/h9H,2-8H2,1H3,(H,17,21)(H,19,20)
• InChIKey: CEQKYUPMPINXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.993415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9928231
• LogD (pH = 7.4): 2.9931762
• Log P: 2.993182
• 摩尔折射率: 86.8996 cm^3
• 极化性: 32.187504 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3