1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 394108
• 分子式: C17H26N8OS
• 平均质量: 390.50634
• 单一同位素质量: 390.19502849
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H26N8OS/c1-14-18-15(13-27-14)10-23-6-8-24(9-7-23)17(26)12-25-16(19-20-21-25)11-22-4-2-3-5-22/h13H,2-12H2,1H3
• InChIKey: KJMFSJOZTOKVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7867123
• LogD (pH = 7.4): -0.71325177
• Log P: -0.6736127
• 摩尔折射率: 116.4351 cm^3
• 极化性: 39.491703 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.66
• LOG S: 0.65
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6