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

• ChemBase编号: 586524
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n(ncc1)CCCNC(=O)c1cc2cc(oc2cc1)C)C1CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H21N3O2/c1-13-11-16-12-15(5-6-18(16)24-13)19(23)20-8-2-10-22-17(7-9-21-22)14-3-4-14/h5-7,9,11-12,14H,2-4,8,10H2,1H3,(H,20,23)
• InChIKey: DMDPHSCYXJANIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3188303
• LogD (pH = 7.4): 2.3191147
• Log P: 2.3191183
• 摩尔折射率: 104.2248 cm^3
• 极化性: 35.942425 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.33
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6