[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 416802
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(nc(cc1C)C)CC(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(CNC(Cn2nc(cc2C)C)C)ccc1OCCN1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-13-19(3)26(24-17)16-18(2)23-15-20-7-8-21(22(14-20)27-4)28-12-11-25-9-5-6-10-25/h7-8,13-14,18,23H,5-6,9-12,15-16H2,1-4H3
• InChIKey: FAGHWOKLSYBLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.348309
• LogD (pH = 7.4): -0.10942656
• Log P: 2.6177816
• 摩尔折射率: 124.9449 cm^3
• 极化性: 44.10783 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.68
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 10