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

• ChemBase编号: 464283
• 分子式: C24H30N4OS
• 平均质量: 422.5862
• 单一同位素质量: 422.2140326
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C24H30N4OS/c1-19-9-6-7-12-21(19)18-30-24-26-25-23(28(24)16-22-13-8-14-29-22)17-27(2)15-20-10-4-3-5-11-20/h3-7,9-12,22H,8,13-18H2,1-2H3
• InChIKey: SFCMBNIDCSQWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7945013
• LogD (pH = 7.4): 4.6831055
• Log P: 4.7222095
• 摩尔折射率: 126.7979 cm^3
• 极化性: 48.27826 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9