N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 776290
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)c1ccc(CN2CCCC2)cc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(cc1)CN1CCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(13-17-11-18(14-25-2)21-20-17)19(24)16-7-5-15(6-8-16)12-23-9-3-4-10-23/h5-8,11H,3-4,9-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: ONIBNCVNSMBCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.776802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7152574
• LogD (pH = 7.4): -0.16146009
• Log P: 1.5243393
• 摩尔折射率: 100.2359 cm^3
• 极化性: 37.614384 Å^3
• 极化表面积: 61.46 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: 0.02
• LOG S: -3.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7