{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 477304
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1n2c(nn1)CCC2
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C23H24N6O/c1-28-16-18(14-24-15-22-26-25-21-8-5-13-29(21)22)23(27-28)17-9-11-20(12-10-17)30-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3
• InChIKey: IZGQCLPCVDNKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2299236
• LogD (pH = 7.4): 2.6244018
• Log P: 2.7852793
• 摩尔折射率: 128.5577 cm^3
• 极化性: 45.55544 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.86
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7