1-(3-methylpyridin-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 477315
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H23N5O/c1-17-5-3-8-22-20(17)24-11-13-25(14-12-24)21(27)19-7-2-6-18(15-19)16-26-10-4-9-23-26/h2-10,15H,11-14,16H2,1H3
• InChIKey: JOYJJKBRLSZAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[3-(pyrazol-1-ylmethyl)benzoyl]piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8927456
• LogD (pH = 7.4): 2.936949
• Log P: 3.0520177
• 摩尔折射率: 118.1922 cm^3
• 极化性: 39.557384 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4