N-methyl-N-(quinoxalin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 839479
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1nc2c(nc1)cccc2)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-16(14(2)24(4)22-13)9-10-19(25)23(3)12-15-11-20-17-7-5-6-8-18(17)21-15/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: KRCLTHQMHJWMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-(quinoxalin-2-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-(2-quinoxalinylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5839926
• LogD (pH = 7.4): 1.5865092
• Log P: 1.5865414
• 摩尔折射率: 107.7096 cm^3
• 极化性: 38.157784 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: 1.2
• LOG S: -2.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5