methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 387629
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-26(16-19-12-13-23-24-19)14-18-15-27(2)25-22(18)17-8-10-21(11-9-17)28-20-6-4-3-5-7-20/h3-13,15H,14,16H2,1-2H3,(H,23,24)
• InChIKey: AVYCFULXFZQZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})(2H-pyrazol-3-ylmethyl)amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9415554
• LogD (pH = 7.4): 3.5296948
• Log P: 3.8245237
• 摩尔折射率: 122.6866 cm^3
• 极化性: 43.65942 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.98
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7