{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 359023
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1c[nH]nc1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24(11-18-20-6-7-23(18)3)10-15-9-21-22-19(15)14-4-5-16-17(8-14)26-12-25-16/h4-9,13H,10-12H2,1-3H3,(H,21,22)
• InChIKey: JCOSUYUOJNAQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.477283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8659481
• LogD (pH = 7.4): 2.3010824
• Log P: 2.5513644
• 摩尔折射率: 99.7777 cm^3
• 极化性: 39.444313 Å^3
• 极化表面积: 68.2 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.5
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5