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

• ChemBase编号: 852639
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1[nH]c2c(c1CNCc1cc(OCC(CN3CCOCC3)O)ccc1)CCC2
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H30N4O3/c26-17(14-25-7-9-27-10-8-25)15-28-18-4-1-3-16(11-18)12-22-13-21-19-5-2-6-20(19)23-24-21/h1,3-4,11,17,22,26H,2,5-10,12-15H2,(H,23,24)
• InChIKey: STINKVKFCFBDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059372
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8845173
• LogD (pH = 7.4): 0.8855517
• Log P: 1.4256407
• 摩尔折射率: 109.5158 cm^3
• 极化性: 42.251667 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 9