N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 825779
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C18H16ClN5O2/c1-24-5-2-15(23-24)18(25)22-9-13-7-12-6-11(8-14(19)17(12)26-13)16-10-20-3-4-21-16/h2-6,8,10,13H,7,9H2,1H3,(H,22,25)
• InChIKey: PWJBLBYVSVCFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.150852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.806746
• LogD (pH = 7.4): 1.806753
• Log P: 1.8067533
• 摩尔折射率: 107.3517 cm^3
• 极化性: 37.865204 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: 2.13
• LOG S: -5.59
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4