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

• ChemBase编号: 553071
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H23N7OS/c1-9(2)11-7-12(19-18-11)10-3-5-22(6-4-10)13(23)8-24-15-17-14(16)20-21-15/h7,9-10H,3-6,8H2,1-2H3,(H,18,19)(H3,16,17,20,21)
• InChIKey: IOFMYAOMGSSPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-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-2H-1,2,4-triazol-3-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)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3517848
• LogD (pH = 7.4): 1.3525609
• Log P: 1.3526092
• 摩尔折射率: 97.8663 cm^3
• 极化性: 35.722553 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 5