(cyclopentylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 783795
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(ncc(c1)CN(CC1CCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(CC1CCCC1)C
• InChI: InChI=1S/C18H25N3O/c1-20(12-15-6-3-4-7-15)13-16-11-19-21(14-16)17-8-5-9-18(10-17)22-2/h5,8-11,14-15H,3-4,6-7,12-13H2,1-2H3
• InChIKey: SXZFPGYIYNXBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (cyclopentylmethyl)({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: (cyclopentylmethyl){[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33968782
• LogD (pH = 7.4): 1.957529
• Log P: 3.5125043
• 摩尔折射率: 90.5696 cm^3
• 极化性: 35.47701 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.38
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6