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

• ChemBase编号: 590464
• 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)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-19(26-14)17-11-18(23-22-17)20(25)21-9-4-10-24-12-15-5-2-3-6-16(15)13-24/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: MEEZHMKGFMMTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.74825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1553989
• LogD (pH = 7.4): 1.554252
• Log P: 1.8301057
• 摩尔折射率: 101.9545 cm^3
• 极化性: 39.162716 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.37
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6