{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 355183
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCCn1nccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-23-14-16(13-20-6-2-8-24-9-3-7-21-24)19(22-23)15-4-5-17-18(12-15)26-11-10-25-17/h3-5,7,9,12,14,20H,2,6,8,10-11,13H2,1H3
• InChIKey: NITHYBBIZBTGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3947757
• LogD (pH = 7.4): -0.40193307
• Log P: 1.7952036
• 摩尔折射率: 121.7888 cm^3
• 极化性: 39.361736 Å^3
• 极化表面积: 66.13 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: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.83
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 7