N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 321388
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CCCn1nc(cc1NC(=O)c1cccc(c1)CN1CCCC1C)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-24-19(12-15(2)22-24)21-20(25)18-9-5-8-17(13-18)14-23-11-6-7-16(23)3/h5,8-9,12-13,16H,4,6-7,10-11,14H2,1-3H3,(H,21,25)
• InChIKey: JRCZOOHMGMZUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.948574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37307203
• LogD (pH = 7.4): 2.0953033
• Log P: 3.3567514
• 摩尔折射率: 114.1148 cm^3
• 极化性: 38.796764 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6