N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]acetamide

• ChemBase编号: 816549
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(c1nc2n(c1)ccs2)C)C
• InChI: InChI=1S/C16H22N6OS/c1-5-22-12(4)15(11(3)20-22)19-14(23)8-17-10(2)13-9-21-6-7-24-16(21)18-13/h6-7,9-10,17H,5,8H2,1-4H3,(H,19,23)
• InChIKey: HKGVHVGHFYRIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.431444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52661103
• LogD (pH = 7.4): 0.8685496
• Log P: 1.0297204
• 摩尔折射率: 118.4872 cm^3
• 极化性: 35.623943 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.03
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 6