N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide

• ChemBase编号: 384451
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c2nccnc2ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cccc3c2nccn3)CC1
• InChI: InChI=1S/C19H21N5O/c1-13-10-14(2)24(23-13)12-19(6-7-19)11-22-18(25)15-4-3-5-16-17(15)21-9-8-20-16/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,22,25)
• InChIKey: CDKJMUFLQNUULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.498789
• LogD (pH = 7.4): 1.5017779
• Log P: 1.5018162
• 摩尔折射率: 105.9816 cm^3
• 极化性: 37.29839 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5