1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 619947
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C14H19N5OS/c1-11-13(21-17-16-11)14(20)18-8-3-12(4-9-18)5-10-19-7-2-6-15-19/h2,6-7,12H,3-5,8-10H2,1H3
• InChIKey: WTLKXYFDCKHBGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1886072
• LogD (pH = 7.4): 1.1887419
• Log P: 1.1887437
• 摩尔折射率: 93.5238 cm^3
• 极化性: 30.42105 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.37
• LOG S: -1.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4