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

• ChemBase编号: 699554
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1n[nH]c2c1CCCC2)C)O)CC
• InChI: InChI=1S/C24H38N4O3/c1-5-28(6-2)15-19(29)17-31-23-12-11-18(13-24(23)30-4)14-27(3)16-22-20-9-7-8-10-21(20)25-26-22/h11-13,19,29H,5-10,14-17H2,1-4H3,(H,25,26)
• InChIKey: QSHMEYYZCQKNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6730535
• LogD (pH = 7.4): 1.0614785
• Log P: 3.0277023
• 摩尔折射率: 126.2974 cm^3
• 极化性: 48.487137 Å^3
• 极化表面积: 73.85 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: 2
• Log P: 2.94
• LOG S: -2.89
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 8