{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 836239
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cc2c(n1)cccc2)CN(Cc1n[nH]c2c1CCC2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C22H27N5O/c1-26(15-21-18-6-4-8-20(18)24-25-21)14-17-13-16-5-2-3-7-19(16)23-22(17)27-9-11-28-12-10-27/h2-3,5,7,13H,4,6,8-12,14-15H2,1H3,(H,24,25)
• InChIKey: AKCUWPISGUJWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• 别名: N-methyl-1-(2-morpholin-4-ylquinolin-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.365753
• LogD (pH = 7.4): 3.3832943
• Log P: 3.4382064
• 摩尔折射率: 113.0291 cm^3
• 极化性: 43.50655 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.23
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5