N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 819217
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1[nH]cc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H16N4OS/c20-15(12-8-18-19-6-5-16-14(12)19)17-7-10-9-21-13-4-2-1-3-11(10)13/h5-6,8-9,16H,1-4,7H2,(H,17,20)
• InChIKey: AZKMRTWSQNEUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1804695
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0255904
• LogD (pH = 7.4): 3.0255902
• Log P: 3.0255907
• 摩尔折射率: 92.8684 cm^3
• 极化性: 30.417318 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.48
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3