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

• ChemBase编号: 744505
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)13-25-20-15(7-5-10-19(20)24-4)11-23(3)12-18-16-8-6-9-17(16)21-22-18/h5,7,10H,1,6,8-9,11-13H2,2-4H3,(H,21,22)
• InChIKey: NIPQAWVRHSTBGB-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-methylprop-2-en-1-yl)oxy]phenyl}methyl)methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)methylamine
• 别名: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1592324
• LogD (pH = 7.4): 3.3214934
• Log P: 3.404171
• 摩尔折射率: 101.6067 cm^3
• 极化性: 38.734627 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.44
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8