{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine

• ChemBase编号: 443323
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(c[nH]n1)CNCC1CN(CC1)CCOC)c1cc(c(cc1)C)C
• Canonical SMILES: COCCN1CCC(C1)CNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N4O/c1-15-4-5-18(10-16(15)2)20-19(13-22-23-20)12-21-11-17-6-7-24(14-17)8-9-25-3/h4-5,10,13,17,21H,6-9,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: TWNATZPRKAELRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.510482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6295578
• LogD (pH = 7.4): -0.20098539
• Log P: 2.9331164
• 摩尔折射率: 104.4528 cm^3
• 极化性: 41.244755 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.43
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 7