1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 604363
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1n(c2c(c1)cccc2)CCCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2ncc3c2cccc3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C25H36N4O3/c1-19(2)28(3)17-22(30)18-32-24-11-10-20(14-25(24)31-4)15-26-12-7-13-29-23-9-6-5-8-21(23)16-27-29/h5-6,8-11,14,16,19,22,26,30H,7,12-13,15,17-18H2,1-4H3
• InChIKey: PBDZFFFJQGWKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[3-(indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[4-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8043394
• LogD (pH = 7.4): -1.2876747
• Log P: 2.6863632
• 摩尔折射率: 139.5669 cm^3
• 极化性: 51.294563 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.77
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11