methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl][(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 668046
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1nc(ccc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C24H31N5OS/c1-18-8-4-5-10-20(18)17-31-24-27-26-23(29(24)15-22-12-7-13-30-22)16-28(3)14-21-11-6-9-19(2)25-21/h4-6,8-11,22H,7,12-17H2,1-3H3
• InChIKey: XDRGGFXZBHKZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl][(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl][(6-methylpyridin-2-yl)methyl]amine
• 别名: N-methyl-1-[5-[(2-methylbenzyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.528831
• LogD (pH = 7.4): 3.7144291
• Log P: 3.7173789
• 摩尔折射率: 128.7103 cm^3
• 极化性: 49.134846 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: 1.79
• LOG S: -4.97
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9