N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 819551
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c2c(oc1)CCCC2=O
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C18H21N3O3/c1-10-8-19-21(11(2)12-6-7-12)17(10)20-18(23)13-9-24-15-5-3-4-14(22)16(13)15/h8-9,11-12H,3-7H2,1-2H3,(H,20,23)
• InChIKey: ONNBGLNVAOEYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5050144
• LogD (pH = 7.4): 2.505028
• Log P: 2.5050733
• 摩尔折射率: 101.9638 cm^3
• 极化性: 33.513096 Å^3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.75
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4