1-(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 407524
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc(OCC(CN2CCOCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C23H34N4O3/c1-26(16-23-21-7-2-3-8-22(21)24-25-23)14-18-5-4-6-20(13-18)30-17-19(28)15-27-9-11-29-12-10-27/h4-6,13,19,28H,2-3,7-12,14-17H2,1H3,(H,24,25)
• InChIKey: ZZOQMFWALMAQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.059565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39113602
• LogD (pH = 7.4): 2.0451763
• Log P: 2.2532573
• 摩尔折射率: 119.4115 cm^3
• 极化性: 45.93253 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 2.14
• LOG S: -2.15
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9