N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 506266
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-19(26-14)16-13-17(23-22-16)20(25)21-10-4-11-24-12-9-15-5-2-3-6-18(15)24/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UQIUKDMFIVROQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5162816
• LogD (pH = 7.4): 2.5525985
• Log P: 2.574244
• 摩尔折射率: 102.5954 cm^3
• 极化性: 38.702206 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6