N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 830764
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3cc(OC)ccc3)CCNC1=O)CCC2
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H27N5O3/c1-29-15-5-2-4-14(10-15)13-26-9-8-22-21(28)19(26)11-20(27)23-12-18-16-6-3-7-17(16)24-25-18/h2,4-5,10,19H,3,6-9,11-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: IMCMNRICUILRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.548684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.009925179
• LogD (pH = 7.4): 0.6833671
• Log P: 0.70575714
• 摩尔折射率: 109.8371 cm^3
• 极化性: 41.850063 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 1.39
• LOG S: -1.77
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6