N-[(5-methylfuran-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 439627
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1oc(cc1)C)CCCC2
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N3O2/c1-11-6-7-12(21-11)10-17-16(20)9-8-15-13-4-2-3-5-14(13)18-19-15/h6-7H,2-5,8-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: CRSVPZSTHQGIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.758495
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8508309
• LogD (pH = 7.4): 1.8510225
• Log P: 1.8510251
• 摩尔折射率: 81.616 cm^3
• 极化性: 30.424326 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: 2.27
• LOG S: -3.23
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5