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

• ChemBase编号: 795057
• 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)NCCc1occc1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCc1ccco1
• InChI: InChI=1S/C16H21N3O2/c20-16(17-10-9-12-4-3-11-21-12)8-7-15-13-5-1-2-6-14(13)18-19-15/h3-4,11H,1-2,5-10H2,(H,17,20)(H,18,19)
• InChIKey: MZBBLCVQBNJSNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032206
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7112293
• LogD (pH = 7.4): 1.7114211
• Log P: 1.7114235
• 摩尔折射率: 81.3317 cm^3
• 极化性: 30.500328 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.17
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 6