5-(2-chlorophenyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 824432
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(o1)c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C19H18ClN3O2/c1-22-11-13(10-21-22)12-23(14-6-7-14)19(24)18-9-8-17(25-18)15-4-2-3-5-16(15)20/h2-5,8-11,14H,6-7,12H2,1H3
• InChIKey: OLAMCNHWJKOLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1205735
• LogD (pH = 7.4): 3.1206527
• Log P: 3.1206539
• 摩尔折射率: 107.8664 cm^3
• 极化性: 37.66132 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5