1-[benzyl(methyl)amino]-3-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 647934
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: n1[nH]c2c(c1CNCc1cc(OCC(CN(Cc3ccccc3)C)O)c(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C26H34N4O3/c1-30(16-19-7-4-3-5-8-19)17-21(31)18-33-26-13-20(11-12-25(26)32-2)14-27-15-24-22-9-6-10-23(22)28-29-24/h3-5,7-8,11-13,21,27,31H,6,9-10,14-18H2,1-2H3,(H,28,29)
• InChIKey: OXIOYPJCBMIFFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.05942
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8063246
• LogD (pH = 7.4): 1.6041532
• Log P: 3.210943
• 摩尔折射率: 131.5171 cm^3
• 极化性: 50.715424 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.64
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 11