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

• ChemBase编号: 452246
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)C(C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27N5S/c1-16(2)19-7-5-17(6-8-19)13-25(3)14-20-23-24-21(26(20)4)27-15-18-9-11-22-12-10-18/h5-12,16H,13-15H2,1-4H3
• InChIKey: QBBPQWIJVWMPIK-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){[4-(propan-2-yl)phenyl]methyl}amine
• IUPAC传统名: [(4-isopropylphenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (4-isopropylbenzyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7388847
• LogD (pH = 7.4): 3.7727902
• Log P: 3.8175356
• 摩尔折射率: 115.5359 cm^3
• 极化性: 43.731075 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.53
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7