1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 751169
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)CSc2nc([nH]n2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)CSc1n[nH]c(n1)C
• InChI: InChI=1S/C15H21N7OS/c1-10-16-15(19-17-10)24-9-14(23)21-6-4-12(5-7-21)22-8-13(18-20-22)11-2-3-11/h8,11-12H,2-7,9H2,1H3,(H,16,17,19)
• InChIKey: QEHXVLOKYXEBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-{[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.611335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59570724
• LogD (pH = 7.4): 0.570814
• Log P: 0.59607005
• 摩尔折射率: 104.685 cm^3
• 极化性: 34.78269 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5