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

• ChemBase编号: 756602
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H20N4O/c1-19(9-11-6-7-15(20-2)16-8-11)10-14-12-4-3-5-13(12)17-18-14/h6-8H,3-5,9-10H2,1-2H3,(H,17,18)
• InChIKey: LAHUVRHSHNZYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6-methoxypyridin-3-yl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(6-methoxypyridin-3-yl)methyl]methylamine
• 别名: 1-(6-methoxypyridin-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): 0.91185224
• LogD (pH = 7.4): 1.9557858
• Log P: 2.0156646
• 摩尔折射率: 79.911 cm^3
• 极化性: 30.035295 Å^3
• 极化表面积: 54.04 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: 2.17
• LOG S: -2.03
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5