2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

• ChemBase编号: 793157
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H26N4O3/c1-12-13(15(22)19-18-12)10-14(21)17-16(4-2-3-5-16)11-20-6-8-23-9-7-20/h2-11H2,1H3,(H,17,21)(H2,18,19,22)
• InChIKey: WWGSIEQRACRPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.985373
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2294865
• LogD (pH = 7.4): -0.88365513
• Log P: -0.9568405
• 摩尔折射率: 98.1995 cm^3
• 极化性: 33.58264 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.88
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 5