2,3-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 865385
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC1(CC1)Cn1nccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c1-13-14(2)23-17-10-15(4-5-16(17)22-13)18(25)20-11-19(6-7-19)12-24-9-3-8-21-24/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,20,25)
• InChIKey: MKNDUIUNUAKTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8056555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4334133
• LogD (pH = 7.4): 1.4336222
• Log P: 1.433625
• 摩尔折射率: 105.4234 cm^3
• 极化性: 37.29621 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: 2.69
• LOG S: -3.94
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5