1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 519205
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H36N4O3/c1-15(2)26(5)13-19(27)14-29-22-11-18(7-8-21(22)28-6)12-23-10-9-20-16(3)24-25-17(20)4/h7-8,11,15,19,23,27H,9-10,12-14H2,1-6H3,(H,24,25)
• InChIKey: HRUUMZLZCOKUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.076399
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.457416
• LogD (pH = 7.4): -1.8923148
• Log P: 2.0261946
• 摩尔折射率: 118.1776 cm^3
• 极化性: 45.455257 Å^3
• 极化表面积: 82.64 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: 3
• Log P: 1.68
• LOG S: -2.87
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10