N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 353136
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)CCc2n[nH]c3c2CCCC3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1ccco1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H26N4O3/c25-19(10-9-17-15-6-1-2-7-16(15)22-23-17)21-14-5-3-11-24(13-14)20(26)18-8-4-12-27-18/h4,8,12,14H,1-3,5-7,9-11,13H2,(H,21,25)(H,22,23)
• InChIKey: IZGFCZYIAGNDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.886012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4920743
• LogD (pH = 7.4): 1.492266
• Log P: 1.4922686
• 摩尔折射率: 102.0257 cm^3
• 极化性: 38.17178 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5