2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 679915
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1(ncc(c1)CNC(=O)CC1N(C2CCCC2)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-6-2-5-9-19(16)27-15-17(14-25-27)13-24-21(28)12-20-22(29)23-10-11-26(20)18-7-3-4-8-18/h2,5-6,9,14-15,18,20H,3-4,7-8,10-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: GLVCNGJKBPQBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.004459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05930006
• LogD (pH = 7.4): 1.5794144
• Log P: 1.935462
• 摩尔折射率: 112.4995 cm^3
• 极化性: 43.749416 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: 3.03
• LOG S: -3.06
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6