2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 651536
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-6-23-15(2)16(13-19-23)18(25)22-11-9-20(10-12-22)14-17(24)21-7-4-5-8-21/h13H,3-12,14H2,1-2H3
• InChIKey: FYEYHNKBWIDNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]piperazine

理论计算性质

JChem

• 摩尔折射率: 109.5468 cm^3
• 极化性: 36.899414 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22149715
• LogD (pH = 7.4): 0.14198606
• Log P: 0.14929985

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.31