N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 551178
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N4O2/c1-22-11-15(10-21-22)13-23-6-4-14(12-23)9-20-19(24)17-2-3-18-16(8-17)5-7-25-18/h2-3,8,10-11,14H,4-7,9,12-13H2,1H3,(H,20,24)
• InChIKey: BIHHYXCIQPGLKF-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)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.099947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5542711
• LogD (pH = 7.4): 0.21731348
• Log P: 1.1665075
• 摩尔折射率: 108.8912 cm^3
• 极化性: 36.72226 Å^3
• 极化表面积: 59.39 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: 0.84
• LOG S: -2.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5