N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 756997
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16N4OS/c1-20(9-14-17-12-6-2-3-8-13(12)22-14)16(21)15-10-5-4-7-11(10)18-19-15/h2-3,6,8H,4-5,7,9H2,1H3,(H,18,19)
• InChIKey: HHOHAJSGPOJVIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6708627
• LogD (pH = 7.4): 2.6709166
• Log P: 2.6709173
• 摩尔折射率: 86.1682 cm^3
• 极化性: 33.190514 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.78
• LOG S: -2.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3