4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 650099
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H23N7O/c1-24-9-8-20-18(24)14-25-10-12-26(13-11-25)19(27)22-16-4-2-15(3-5-16)17-6-7-21-23-17/h2-9H,10-14H2,1H3,(H,21,23)(H,22,27)
• InChIKey: FXPPOUCXLDTSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33930507
• LogD (pH = 7.4): 0.92496604
• Log P: 0.94613844
• 摩尔折射率: 105.9334 cm^3
• 极化性: 40.419823 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4