N,1-dimethyl-3-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 617844
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C18H21N5O/c1-4-7-13-10-17(23(3)21-13)18(24)22(2)12-14-11-19-15-8-5-6-9-16(15)20-14/h5-6,8-11H,4,7,12H2,1-3H3
• InChIKey: QUOPQUMCKNLFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-propyl-N-(quinoxalin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N,1-dimethyl-3-propyl-N-(2-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): 2.027234
• LogD (pH = 7.4): 2.0273502
• Log P: 2.0273516
• 摩尔折射率: 103.0129 cm^3
• 极化性: 36.183174 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: 0.56
• LOG S: -2.04
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5