N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 572680
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1oc(cc1)CN1CCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-15(18-13-23-26(16(18)2)20-7-3-4-10-22-20)24-21(27)19-9-8-17(28-19)14-25-11-5-6-12-25/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: YJHOPNGABNBGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.910586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19347641
• LogD (pH = 7.4): 1.5569012
• Log P: 2.1782172
• 摩尔折射率: 109.0846 cm^3
• 极化性: 40.58794 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6