{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(8-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 572183
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n[nH]c2c1CCC2)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-22(11-17-15-6-4-7-16(15)20-21-17)10-13-9-14-5-3-8-18(23-2)19(14)24-12-13/h3,5,8-9H,4,6-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: SLXDIZHVOUNGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: 1-(8-methoxy-2H-chromen-3-yl)-N-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1973904
• LogD (pH = 7.4): 2.4624038
• Log P: 2.5722911
• 摩尔折射率: 96.3316 cm^3
• 极化性: 36.239872 Å^3
• 极化表面积: 50.38 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: 3.53
• LOG S: -3.58
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5