N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 556162
• 分子式: C23H30FN5O2
• 平均质量: 427.5150032
• 单一同位素质量: 427.23835345
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O)C
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C23H30FN5O2/c1-28(15-20-18-8-3-2-4-9-19(18)26-27-20)22(30)13-21-23(31)25-10-11-29(21)14-16-6-5-7-17(24)12-16/h5-7,12,21H,2-4,8-11,13-15H2,1H3,(H,25,31)(H,26,27)
• InChIKey: AQSXXUYZZOYBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.272754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6118644
• LogD (pH = 7.4): 2.1069832
• Log P: 2.1189437
• 摩尔折射率: 117.689 cm^3
• 极化性: 44.52132 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -1.56
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6