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

• ChemBase编号: 326790
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCn1cncn1
• InChI: InChI=1S/C17H21N7OS/c25-16(3-6-24-12-18-11-21-24)22-5-1-2-14(8-22)17-19-4-7-23(17)9-15-10-26-13-20-15/h4,7,10-14H,1-3,5-6,8-9H2
• InChIKey: DUOCZLXYKCJXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45269027
• LogD (pH = 7.4): 0.16277686
• Log P: 0.18860999
• 摩尔折射率: 109.7683 cm^3
• 极化性: 37.070995 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.49
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6