N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 789216
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-22(13-18-16-7-2-8-17(16)20-21-18)19(24)14-5-3-9-23(11-14)12-15-6-4-10-25-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,20,21)
• InChIKey: NXPCHXSXXIQCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3326416
• LogD (pH = 7.4): 0.38103694
• Log P: 1.6745766
• 摩尔折射率: 97.47 cm^3
• 极化性: 36.815506 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5