{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 363348
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1n2c(nc1C)cccc2)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1c(C)nc2n1cccc2)C)c1ccccc1
• InChI: InChI=1S/C27H27N5O/c1-20-25(31-15-8-7-14-26(31)28-20)19-30(2)17-22-18-32(23-11-5-4-6-12-23)29-27(22)21-10-9-13-24(16-21)33-3/h4-16,18H,17,19H2,1-3H3
• InChIKey: HXPLNKYGQPETFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 极化表面积: 47.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8360217
• LogD (pH = 7.4): 3.7550037
• Log P: 4.4380136
• 摩尔折射率: 133.1498 cm^3
• 极化性: 52.327217 Å^3

Provided by Chembridge

• 极化表面积: 47.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.87