4-(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine-1-carbonyl)pyridine

• ChemBase编号: 768751
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n12c(sc(n2)C2CCN(C(=O)c3ccncc3)CC2)nnc1C1CC1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1sc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C17H18N6OS/c24-16(13-3-7-18-8-4-13)22-9-5-12(6-10-22)15-21-23-14(11-1-2-11)19-20-17(23)25-15/h3-4,7-8,11-12H,1-2,5-6,9-10H2
• InChIKey: BKMQQOVSNKERBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 4-(4-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}piperidine-1-carbonyl)pyridine
• 别名: 3-cyclopropyl-6-(1-isonicotinoylpiperidin-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1953195
• LogD (pH = 7.4): 1.1981571
• Log P: 1.1981934
• 摩尔折射率: 116.617 cm^3
• 极化性: 35.03158 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.84
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3