1,5-dimethyl-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 474265
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1cnccn1
• InChI: InChI=1S/C18H21N5O/c1-14-17(13-21(2)12-15-11-19-9-10-20-15)18(24)23(22(14)3)16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
• InChIKey: FPQARNFLXWZXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5836224
• LogD (pH = 7.4): 0.36673182
• Log P: 0.41309786
• 摩尔折射率: 94.052 cm^3
• 极化性: 35.743984 Å^3
• 极化表面积: 52.57 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: 0.19
• LOG S: -3.03
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5