1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 676182
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1nc([nH]c1CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1nnc([nH]1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-24-22(26-25-17)13-23-12-18-8-10-21(11-9-18)29-16-20(28)15-27(2)14-19-6-4-3-5-7-19/h3-11,20,23,28H,12-16H2,1-2H3,(H,24,25,26)
• InChIKey: LCICOPSFNLETDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 8.156915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1499934
• LogD (pH = 7.4): -0.056690477
• Log P: 0.8373821
• 摩尔折射率: 115.9147 cm^3
• 极化性: 44.449646 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.7
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11