1-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 753977
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1[nH]cc(c1)CCN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCc1cn[nH]c1)C
• InChI: InChI=1S/C21H34N4O3/c1-16(2)25(4)14-19(26)15-28-20-7-6-17(10-21(20)27-5)13-24(3)9-8-18-11-22-23-12-18/h6-7,10-12,16,19,26H,8-9,13-15H2,1-5H3,(H,22,23)
• InChIKey: BABKZIKJZHOMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.063566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.376677
• LogD (pH = 7.4): -1.2839739
• Log P: 2.078311
• 摩尔折射率: 113.7311 cm^3
• 极化性: 43.773014 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: 1.71
• LOG S: -1.7
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10