N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 687940
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1cocc1)CCCC2
• Canonical SMILES: O=C(NCc1cocc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H19N3O2/c19-15(16-9-11-7-8-20-10-11)6-5-14-12-3-1-2-4-13(12)17-18-14/h7-8,10H,1-6,9H2,(H,16,19)(H,17,18)
• InChIKey: VBRSNVQYLQVSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-(furan-3-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(3-furylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.847684
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7312685
• LogD (pH = 7.4): 1.7314602
• Log P: 1.7314627
• 摩尔折射率: 76.5888 cm^3
• 极化性: 28.661633 Å^3
• 极化表面积: 70.92 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: 1.81
• LOG S: -2.74
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5