1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 783905
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-27-13-12-25-19(14-17(3)22-25)20(26)24-10-8-23(9-11-24)15-18-16(2)6-5-7-21-18/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: CFICQXXQZQRSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5861622
• LogD (pH = 7.4): 1.000155
• Log P: 1.0091156
• 摩尔折射率: 117.1191 cm^3
• 极化性: 40.18642 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.58
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7