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

• ChemBase编号: 337903
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1[nH]c(c(c1C)CCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H34N4O3/c1-16-21(17(2)25-24-16)8-9-23-13-18-6-7-20(28-3)12-22(18)29-15-19(27)14-26-10-4-5-11-26/h6-7,12,19,23,27H,4-5,8-11,13-15H2,1-3H3,(H,24,25)
• InChIKey: MMKXNTBEQIUSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5558877
• LogD (pH = 7.4): -1.4952874
• Log P: 1.6586089
• 摩尔折射率: 116.5512 cm^3
• 极化性: 44.725903 Å^3
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.57
• 极化表面积: 82.64 Å^2
• 可自由旋转的化学键: 10