N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 514791
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: n12c(C(=O)N(Cc3n[nH]c4c3CCCCC4)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C23H25N5O2S/c1-27(12-19-15-8-4-3-5-10-17(15)25-26-19)22(29)20-14-31-23-24-18(13-28(20)23)16-9-6-7-11-21(16)30-2/h6-7,9,11,13-14H,3-5,8,10,12H2,1-2H3,(H,25,26)
• InChIKey: RLOOTWBYSDWZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-(2-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6562903
• LogD (pH = 7.4): 3.6576765
• Log P: 3.6576943
• 摩尔折射率: 133.3816 cm^3
• 极化性: 46.691437 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.41
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4