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

• ChemBase编号: 465678
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)c2cc(O)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(C1)CNC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C19H26N4O2/c1-3-23-13-17(14(2)21-23)12-22-8-7-15(11-22)10-20-19(25)16-5-4-6-18(24)9-16/h4-6,9,13,15,24H,3,7-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: WYXUCPZFPSYFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.963256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3280034
• LogD (pH = 7.4): 0.42138734
• Log P: 0.98561496
• 摩尔折射率: 110.4394 cm^3
• 极化性: 37.375465 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.24
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6