3-(5-methylfuran-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 429137
• 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)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-19(26-14)17-12-18(23-22-17)20(25)21-13-15-5-4-6-16(11-15)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: BZLXGGMQDVGSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[3-(1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7092702
• LogD (pH = 7.4): 2.780527
• Log P: 2.8029454
• 摩尔折射率: 102.485 cm^3
• 极化性: 38.77667 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 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: 5