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

• ChemBase编号: 646652
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1c(c(OC)ccc1)OCCN1CCOCC1)C
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C22H32N4O3/c1-25(16-20-18-6-4-7-19(18)23-24-20)15-17-5-3-8-21(27-2)22(17)29-14-11-26-9-12-28-13-10-26/h3,5,8H,4,6-7,9-16H2,1-2H3,(H,23,24)
• InChIKey: MJWNQNUUKLNTNP-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-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)methylamine
• 别名: 1-[3-methoxy-2-(2-morpholin-4-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20059907
• LogD (pH = 7.4): 2.1195664
• Log P: 2.229704
• 摩尔折射率: 115.2556 cm^3
• 极化性: 44.148426 Å^3
• 极化表面积: 62.85 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.97
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 9