5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 694363
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-23(13-16-3-5-17(6-4-16)25-11-2-9-22-25)20(26)19-8-7-18(27-19)14-24-12-10-21-15-24/h2-12,15H,13-14H2,1H3
• InChIKey: PZXUXRTZAZWNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3652238
• LogD (pH = 7.4): 1.8298651
• Log P: 1.8914568
• 摩尔折射率: 102.6366 cm^3
• 极化性: 38.553547 Å^3
• 极化表面积: 69.09 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: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 6