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

• ChemBase编号: 500951
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CSc2nc(n[nH]2)N)CCC1
• Canonical SMILES: Nc1n[nH]c(n1)SCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N7OS/c17-15-20-16(22-21-15)25-9-13(24)23-7-3-4-10(8-23)14-18-11-5-1-2-6-12(11)19-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H3,17,20,21,22)
• InChIKey: OWAQYVXHQFBSOU-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-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 5-({2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.265171
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1966183
• LogD (pH = 7.4): 1.3919437
• Log P: 1.3952289
• 摩尔折射率: 98.6393 cm^3
• 极化性: 37.743942 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 4