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

• ChemBase编号: 507646
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(NC(=O)N3C(CCn4nccc4)CCCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C18H22N6OS/c1-13-6-7-15-17(22-26-21-15)16(13)20-18(25)24-11-3-2-5-14(24)8-12-23-10-4-9-19-23/h4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3,(H,20,25)
• InChIKey: DLDXKDFBEWXYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.420796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1813502
• LogD (pH = 7.4): 3.181446
• Log P: 3.181487
• 摩尔折射率: 114.5847 cm^3
• 极化性: 39.301674 Å^3
• 极化表面积: 75.94 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: 2.33
• LOG S: -3.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4