N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 543076
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc2nc(sc2cc1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H22N4OS/c1-5-22-12(3)15(11(2)21-22)8-9-19-18(23)14-6-7-17-16(10-14)20-13(4)24-17/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)
• InChIKey: MAQLJRFNNQETFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.631338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4370713
• LogD (pH = 7.4): 2.439555
• Log P: 2.4395866
• 摩尔折射率: 108.3053 cm^3
• 极化性: 37.422432 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5