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

• ChemBase编号: 757548
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O/c27-18(5-9-26-15-21-14-23-26)24-8-2-4-17(13-24)19-22-7-10-25(19)12-16-3-1-6-20-11-16/h1,3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13H2
• InChIKey: KMVZUHMHKHODAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-3-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-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[(2-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}-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): -0.5843921
• LogD (pH = 7.4): 0.20143944
• Log P: 0.2306729
• 摩尔折射率: 112.9252 cm^3
• 极化性: 38.348145 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: -0.57
• LOG S: -1.39
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6