5-(2-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 575878
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H18ClN3O2/c1-23(11-13-10-16(22-21-13)12-6-7-12)19(24)18-9-8-17(25-18)14-4-2-3-5-15(14)20/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,22)
• InChIKey: WRQYDKWLSXHZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.067907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2360945
• LogD (pH = 7.4): 3.2362142
• Log P: 3.2362156
• 摩尔折射率: 97.2601 cm^3
• 极化性: 37.662846 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 3.72
• LOG S: -4.97
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5