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

• ChemBase编号: 473412
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(n2ncnc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-15(26-14-20-13-23-26)19(27)24-9-5-16(6-10-24)18-22-8-11-25(18)12-17-4-2-3-7-21-17/h2-4,7-8,11,13-16H,5-6,9-10,12H2,1H3
• InChIKey: JAFXBUPLGPDSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-2-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-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-[(2-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26635623
• LogD (pH = 7.4): 0.4590852
• Log P: 0.48798883
• 摩尔折射率: 112.3515 cm^3
• 极化性: 38.34862 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: -0.44
• LOG S: -1.5
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5