{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)methylamine

• ChemBase编号: 552195
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1cc(c(cc1)OCCN1CCCC1)OC)C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C22H32N4O2/c1-25(16-20-18-6-5-7-19(18)23-24-20)15-17-8-9-21(22(14-17)27-2)28-13-12-26-10-3-4-11-26/h8-9,14H,3-7,10-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: KCYPWWVEIQYWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)methylamine
• 别名: 1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8380283
• LogD (pH = 7.4): 1.4049488
• Log P: 2.8540018
• 摩尔折射率: 113.7221 cm^3
• 极化性: 43.455666 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.41
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 9