1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 586063
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-6-1-4-18(14-20)17-26-9-3-8-23-26)25-12-10-24(11-13-25)16-19-5-2-7-22-15-19/h1-9,14-15H,10-13,16-17H2
• InChIKey: PMQPKYDUAVYUQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92221165
• LogD (pH = 7.4): 1.7449812
• Log P: 1.7774917
• 摩尔折射率: 116.9516 cm^3
• 极化性: 40.01814 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: -0.04
• LOG S: -1.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5