3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 567988
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCn1nnnc1C
• InChI: InChI=1S/C17H22N8OS/c1-13-20-21-22-25(13)8-4-16(26)23-6-2-14(3-7-23)17-18-5-9-24(17)10-15-11-27-12-19-15/h5,9,11-12,14H,2-4,6-8,10H2,1H3
• InChIKey: GWKQPEOSEFPMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-[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): -0.86116713
• LogD (pH = 7.4): -0.23350032
• Log P: -0.20610726
• 摩尔折射率: 113.7621 cm^3
• 极化性: 38.002903 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: -0.9
• LOG S: -2.56
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6