4-(1,2,3,4-tetrahydronaphthalen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 822212
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: C(=O)(Nc1scnn1)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Nc1nncs1
• InChI: InChI=1S/C17H21N5OS/c23-17(19-16-20-18-12-24-16)22-9-7-21(8-10-22)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,12,15H,5-11H2,(H,19,20,23)
• InChIKey: YVDORDBNROSXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydronaphthalen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1,2,3,4-tetrahydronaphthalen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• 别名: 4-(1,2,3,4-tetrahydronaphthalen-2-yl)-N-1,3,4-thiadiazol-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.204174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1025871
• LogD (pH = 7.4): 1.776034
• Log P: 2.1885371
• 摩尔折射率: 97.1941 cm^3
• 极化性: 35.691708 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.66
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2