N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)furan-2-carboxamide

• ChemBase编号: 623548
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(ncc1)CC1=CCCN(C1)CCO)NC(=O)c1occc1
• Canonical SMILES: OCCN1CCC=C(C1)Cn1nccc1NC(=O)c1ccco1
• InChI: InChI=1S/C16H20N4O3/c21-9-8-19-7-1-3-13(11-19)12-20-15(5-6-17-20)18-16(22)14-4-2-10-23-14/h2-6,10,21H,1,7-9,11-12H2,(H,18,22)
• InChIKey: JANBLSCOZSJAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)furan-2-carboxamide
• IUPAC传统名: N-(2-{[1-(2-hydroxyethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyrazol-3-yl)furan-2-carboxamide
• 别名: N-(1-{[1-(2-hydroxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-1H-pyrazol-5-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.5913315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.502677
• LogD (pH = 7.4): -0.73527735
• Log P: 0.2681149
• 摩尔折射率: 99.3195 cm^3
• 极化性: 32.559956 Å^3
• 极化表面积: 83.53 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: 2
• Log P: 1.74
• LOG S: -2.99
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6