N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 744956
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(18-7-6-16(25-18)14-23-11-3-9-21-23)20-10-13-22-12-8-15-4-1-2-5-17(15)22/h1-7,9,11H,8,10,12-14H2,(H,20,24)
• InChIKey: KGQQOSDGNZTZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.17596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1223588
• LogD (pH = 7.4): 2.1297019
• Log P: 2.1297963
• 摩尔折射率: 107.6447 cm^3
• 极化性: 35.498802 Å^3
• 极化表面积: 63.3 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: 1.63
• LOG S: -3.04
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6