1-[(1-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}cyclopropyl)methyl]-1H-pyrazole

• ChemBase编号: 674948
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: n12c(sc(n1)C1(CC1)Cn1nccc1)nnc2C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H18N6S/c1-2-5-11(4-1)12-17-18-14-21(12)19-13(22-14)15(6-7-15)10-20-9-3-8-16-20/h3,8-9,11H,1-2,4-7,10H2
• InChIKey: HPRAZIUOZNFRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}cyclopropyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}cyclopropyl)methyl]pyrazole
• 别名: 3-cyclopentyl-6-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7118952
• LogD (pH = 7.4): 2.7120292
• Log P: 2.712031
• 摩尔折射率: 117.6829 cm^3
• 极化性: 31.560162 Å^3
• 极化表面积: 60.9 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: 2.04
• LOG S: -3.23
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4