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

• ChemBase编号: 507228
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3oc(cc3)C)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H25N5O3/c1-12-5-6-13(27-12)11-24-8-7-20-19(26)17(24)9-18(25)21-10-16-14-3-2-4-15(14)22-23-16/h5-6,17H,2-4,7-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: MBCOTEVPVDVBRC-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-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.351018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.52260953
• LogD (pH = 7.4): 0.10487797
• Log P: 0.12323636
• 摩尔折射率: 100.9145 cm^3
• 极化性: 37.993908 Å^3
• 极化表面积: 103.26 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: 5
• 质子供体: 3
• Log P: 1.15
• LOG S: -1.95
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6