N,3-dimethyl-1-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 739404
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C18H21N5O/c1-4-9-23-12-15(13(2)21-23)18(24)22(3)11-14-10-19-16-7-5-6-8-17(16)20-14/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: ISMYDTNAPURQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-1-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-1-propyl-N-(quinoxalin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N,3-dimethyl-1-propyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.841414
• LogD (pH = 7.4): 1.8415743
• Log P: 1.8415763
• 摩尔折射率: 103.1801 cm^3
• 极化性: 36.181908 Å^3
• 极化表面积: 63.91 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: 1.18
• LOG S: -2.57
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5