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

• ChemBase编号: 643274
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-21(20-8-7-19(27-20)16-25-12-4-10-23-25)22-11-14-24-13-9-18(15-24)17-5-2-1-3-6-17/h1-8,10,12,18H,9,11,13-16H2,(H,22,26)
• InChIKey: GATWZRVLOJNBPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45854002
• LogD (pH = 7.4): 1.3136832
• Log P: 2.1033618
• 摩尔折射率: 115.9442 cm^3
• 极化性: 39.559605 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7