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

• ChemBase编号: 477790
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: s1c(NC(=O)N2C(CCn3nccc3)CCCC2)nnc1c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c26-19(21-18-23-22-17(27-18)15-7-2-1-3-8-15)25-13-5-4-9-16(25)10-14-24-12-6-11-20-24/h1-3,6-8,11-12,16H,4-5,9-10,13-14H2,(H,21,23,26)
• InChIKey: UPLQBHRDDHWQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.27017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0083597
• LogD (pH = 7.4): 3.0079453
• Log P: 3.008503
• 摩尔折射率: 128.9672 cm^3
• 极化性: 40.282967 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.61
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5