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

• ChemBase编号: 728487
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCNC(=O)c1ccc(cc1)F)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23FN4O2/c20-14-7-5-13(6-8-14)19(26)22-12-10-18(25)21-11-9-17-15-3-1-2-4-16(15)23-24-17/h5-8H,1-4,9-12H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: REBIRYXWBKNUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• 别名: 4-fluoro-N-(3-oxo-3-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.453299
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6559007
• LogD (pH = 7.4): 1.6567706
• Log P: 1.6567818
• 摩尔折射率: 97.8537 cm^3
• 极化性: 36.16747 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7