3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 763415
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCn1cnnn1
• InChI: InChI=1S/C16H20N8OS/c25-15(3-6-24-11-19-20-21-24)22-5-1-2-13(8-22)16-17-4-7-23(16)9-14-10-26-12-18-14/h4,7,10-13H,1-3,5-6,8-9H2
• InChIKey: QHJNGAOQCZMXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1H-tetrazol-1-yl)propanoyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.81432194
• LogD (pH = 7.4): -0.19909461
• Log P: -0.17326453
• 摩尔折射率: 109.1674 cm^3
• 极化性: 36.251247 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.73
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6