N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 362072
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1cccc2c1OCC2)C(C1CC1)C
• InChI: InChI=1S/C18H21N3O2/c1-11-10-19-21(12(2)13-6-7-13)17(11)20-18(22)15-5-3-4-14-8-9-23-16(14)15/h3-5,10,12-13H,6-9H2,1-2H3,(H,20,22)
• InChIKey: CVYOTFQIAAUKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5837145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.175014
• LogD (pH = 7.4): 3.1750717
• Log P: 3.1750727
• 摩尔折射率: 100.923 cm^3
• 极化性: 33.465878 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4