N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 554517
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: n12c(C(=O)N(Cc3n[nH]c4c3CCCCC4)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H23N5OS/c1-26(12-19-16-10-6-3-7-11-17(16)24-25-19)21(28)20-14-29-22-23-18(13-27(20)22)15-8-4-2-5-9-15/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,24,25)
• InChIKey: UMIMGSOASSMBAY-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}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8136547
• LogD (pH = 7.4): 3.8153439
• Log P: 3.8153656
• 摩尔折射率: 126.9184 cm^3
• 极化性: 44.165714 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 4.18
• LOG S: -6.42
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4