N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}acetamide

• ChemBase编号: 655016
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(c1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C18H27N5OS/c1-5-23-13(4)17(11(2)22-23)21-16(24)10-19-12(3)18-20-14-8-6-7-9-15(14)25-18/h12,19H,5-10H2,1-4H3,(H,21,24)
• InChIKey: NIVGQUNAQBASGX-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.431335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0917612
• LogD (pH = 7.4): 2.239066
• Log P: 2.3188124
• 摩尔折射率: 113.0869 cm^3
• 极化性: 38.216095 Å^3
• 极化表面积: 71.84 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: 1.45
• LOG S: -3.07
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6