3-(1H-imidazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 456201
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(NC(=O)N2CC(Cn3cncc3)CCC2)n(ncc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c27-19(25-9-2-4-17(13-25)12-24-10-8-21-15-24)23-18-5-7-22-26(18)14-16-3-1-6-20-11-16/h1,3,5-8,10-11,15,17H,2,4,9,12-14H2,(H,23,27)
• InChIKey: MWTOWENWFZRWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]piperidine-1-carboxamide
• 别名: 3-(1H-imidazol-1-ylmethyl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09392905
• LogD (pH = 7.4): 0.69542414
• Log P: 0.7659605
• 摩尔折射率: 114.0952 cm^3
• 极化性: 38.51126 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.83
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5