N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 676727
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)c1cccc(c1)CN1CCCC1C)C
• InChI: InChI=1S/C21H30N4O/c1-5-18-19(6-2)23-24(4)20(18)22-21(26)17-11-7-10-16(13-17)14-25-12-8-9-15(25)3/h7,10-11,13,15H,5-6,8-9,12,14H2,1-4H3,(H,22,26)
• InChIKey: IFKDHGJZRBYOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.162319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1524613
• LogD (pH = 7.4): 2.8745198
• Log P: 4.135947
• 摩尔折射率: 119.1113 cm^3
• 极化性: 40.561447 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: 2.83
• LOG S: -4.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6