methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-phenoxyphenyl)methyl]amine

• ChemBase编号: 844600
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(Oc2ccccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H25N5OS/c1-28(16-20-7-6-10-22(15-20)30-21-8-4-3-5-9-21)17-23-26-27-24(29(23)2)31-18-19-11-13-25-14-12-19/h3-15H,16-18H2,1-2H3
• InChIKey: WRLPPIGEKNDWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)[(3-phenoxyphenyl)methyl]amine
• IUPAC传统名: methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)[(3-phenoxyphenyl)methyl]amine
• 别名: N-methyl-1-{4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}-N-(3-phenoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.25519
• LogD (pH = 7.4): 4.0493817
• Log P: 4.0728135
• 摩尔折射率: 127.5859 cm^3
• 极化性: 48.609318 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.8
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9