N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 402013
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-12-7-18(26(4)25-12)21(27)23-11-17-9-16-8-15(5-6-19(16)28-17)20-14(3)22-10-13(2)24-20/h5-8,10,17H,9,11H2,1-4H3,(H,23,27)
• InChIKey: LJKMFCATDCLRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1308115
• LogD (pH = 7.4): 1.1309679
• Log P: 1.1309699
• 摩尔折射率: 116.5709 cm^3
• 极化性: 41.24545 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4