N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 491321
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(CN2CCCC2)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN1CCCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-20(17(2)23(3)22-16)15-25(12-13-26)21(27)19-8-6-18(7-9-19)14-24-10-4-5-11-24/h6-9,26H,4-5,10-15H2,1-3H3
• InChIKey: ATDFWCXAQIMDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.572951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8296969
• LogD (pH = 7.4): -0.2734923
• Log P: 1.4115951
• 摩尔折射率: 120.563 cm^3
• 极化性: 40.988426 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7