{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 336725
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCc1n[nH]c2c1CCC2
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H23N5O2/c1-25-12-14(10-21-11-17-15-3-2-4-16(15)22-23-17)20(24-25)13-5-6-18-19(9-13)27-8-7-26-18/h5-6,9,12,21H,2-4,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: RFDDQUXVCALFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.418373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19814463
• LogD (pH = 7.4): 1.8935889
• Log P: 2.387571
• 摩尔折射率: 114.6215 cm^3
• 极化性: 40.393356 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.08
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 5