N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-benzofuran-3-carboxamide

• ChemBase编号: 444489
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(coc2c1cccc2)C(=O)NCC1CN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22-10-15(9-21-22)12-23-7-6-14(11-23)8-20-19(24)17-13-25-18-5-3-2-4-16(17)18/h2-5,9-10,13-14H,6-8,11-12H2,1H3,(H,20,24)
• InChIKey: AWLBMCLFPOOBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-benzofuran-3-carboxamide
• IUPAC传统名: N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-benzofuran-3-carboxamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2104042
• LogD (pH = 7.4): 0.56365085
• Log P: 1.4434137
• 摩尔折射率: 107.9595 cm^3
• 极化性: 37.55076 Å^3
• 极化表面积: 63.3 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: 1.12
• LOG S: -2.62
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5