N,1-dimethyl-3-(propan-2-yl)-N-(quinoxalin-6-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 465881
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H21N5O/c1-12(2)15-10-17(23(4)21-15)18(24)22(3)11-13-5-6-14-16(9-13)20-8-7-19-14/h5-10,12H,11H2,1-4H3
• InChIKey: RDWDRXANBANLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(propan-2-yl)-N-(quinoxalin-6-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-(quinoxalin-6-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-(6-quinoxalinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0441587
• LogD (pH = 7.4): 2.0442955
• Log P: 2.0442975
• 摩尔折射率: 103.5086 cm^3
• 极化性: 36.181435 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4