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

• ChemBase编号: 723901
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(ncc(c1)CN(C(=O)c1oc(cc1)Cn1cncc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-23(12-16-11-22-25(13-16)17-5-3-2-4-6-17)20(26)19-8-7-18(27-19)14-24-10-9-21-15-24/h2-11,13,15H,12,14H2,1H3
• InChIKey: PIJOMFHQGDJRAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3652495
• LogD (pH = 7.4): 1.8298655
• Log P: 1.8914568
• 摩尔折射率: 102.6366 cm^3
• 极化性: 38.5541 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