N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 832693
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: n1c(NC(=O)N2CCN(CC2)c2cnccc2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6OS/c25-18(21-17-20-16(22-26-17)14-5-2-1-3-6-14)24-11-9-23(10-12-24)15-7-4-8-19-13-15/h1-8,13H,9-12H2,(H,20,21,22,25)
• InChIKey: FQZFBDALWQGIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.21569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0535796
• LogD (pH = 7.4): 3.3378994
• Log P: 3.3442981
• 摩尔折射率: 113.6889 cm^3
• 极化性: 38.190845 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3