2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 853773
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H22N6OS2/c1-9(2)11-7-12(18-17-11)10-3-5-21(6-4-10)13(22)8-23-15-20-19-14(16)24-15/h7,9-10H,3-6,8H2,1-2H3,(H2,16,19)(H,17,18)
• InChIKey: JZGYSPPDWYWMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 5-({2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.269135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5146598
• LogD (pH = 7.4): 1.5154449
• Log P: 1.5154549
• 摩尔折射率: 99.8633 cm^3
• 极化性: 36.740128 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5