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

• ChemBase编号: 430734
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1c(OCC(CN(C)C)O)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1n[nH]c2c1CCCC2)C)OCC(CN(C)C)O
• InChI: InChI=1S/C22H34N4O3/c1-25(2)13-17(27)15-29-22-10-9-18(28-4)11-16(22)12-26(3)14-21-19-7-5-6-8-20(19)23-24-21/h9-11,17,27H,5-8,12-15H2,1-4H3,(H,23,24)
• InChIKey: HILWQASRPNECNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5677996
• LogD (pH = 7.4): 0.96404326
• Log P: 2.3140864
• 摩尔折射率: 116.8002 cm^3
• 极化性: 44.801826 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -1.94
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8