N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[(4-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 660947
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H21FN4O2/c1-23(11-16-14-3-2-4-15(14)21-22-16)17(24)9-10-20-18(25)12-5-7-13(19)8-6-12/h5-8H,2-4,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JJSHQRQGFAITEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• 别名: 4-fluoro-N-{3-[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.709274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3751503
• LogD (pH = 7.4): 1.3759196
• Log P: 1.3759294
• 摩尔折射率: 93.284 cm^3
• 极化性: 34.335354 Å^3
• 极化表面积: 78.09 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: 1.38
• LOG S: -2.89
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6