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

• ChemBase编号: 375631
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1[nH]c(cc1C)CC(NCc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(CNC(Cc2[nH]nc(c2)C)C)ccc1OCCN1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16(12-19-13-17(2)23-24-19)22-15-18-6-7-20(21(14-18)26-3)27-11-10-25-8-4-5-9-25/h6-7,13-14,16,22H,4-5,8-12,15H2,1-3H3,(H,23,24)
• InChIKey: BDRXRTSZDZBFGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.927878
• LogD (pH = 7.4): -1.0999115
• Log P: 2.1972573
• 摩尔折射率: 109.8457 cm^3
• 极化性: 42.34533 Å^3
• 极化表面积: 62.41 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: 2
• Log P: 2.49
• LOG S: -3.03
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 10