N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 561534
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cnn(c1)C
• InChI: InChI=1S/C22H25N5O2/c1-26-14-16(13-25-26)12-24-21(28)11-20-22(29)23-9-10-27(20)15-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,13-14,20H,9-12,15H2,1H3,(H,23,29)(H,24,28)
• InChIKey: OVDHKEGQTYCPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.019284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44787818
• LogD (pH = 7.4): 0.95847774
• Log P: 1.1233301
• 摩尔折射率: 122.6496 cm^3
• 极化性: 43.93652 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.11
• LOG S: -1.76
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6