1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 429146
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C19H18N4O2/c1-23-10-7-17(22-23)19(24)21-12-15-11-14-3-2-4-16(18(14)25-15)13-5-8-20-9-6-13/h2-10,15H,11-12H2,1H3,(H,21,24)
• InChIKey: KBXHDNGYCYTNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.150852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.982103
• LogD (pH = 7.4): 2.0338192
• Log P: 2.0345306
• 摩尔折射率: 105.0758 cm^3
• 极化性: 36.85165 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4