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

• ChemBase编号: 506072
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(n2ncnc2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H21N7OS/c1-13(24-11-18-10-21-24)17(25)22-5-2-14(3-6-22)16-19-4-7-23(16)8-15-9-26-12-20-15/h4,7,9-14H,2-3,5-6,8H2,1H3
• InChIKey: IMFQTUXRZAMFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[2-(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): -0.2907967
• LogD (pH = 7.4): 0.33705857
• Log P: 0.36445403
• 摩尔折射率: 109.7168 cm^3
• 极化性: 37.070618 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5