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

• ChemBase编号: 612331
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)Cc1ncccc1C)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-5-25-19(13-17(22-25)15(2)3)20(26)24-11-9-23(10-12-24)14-18-16(4)7-6-8-21-18/h6-8,13,15H,5,9-12,14H2,1-4H3
• InChIKey: PVILQHOYGAYZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8776499
• LogD (pH = 7.4): 2.2906845
• Log P: 2.2996132
• 摩尔折射率: 115.277 cm^3
• 极化性: 39.48558 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.48
• LOG S: -0.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5