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

• ChemBase编号: 479272
• 分子式: C23H30N4OS2
• 平均质量: 442.6405
• 单一同位素质量: 442.1861036
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(ccs1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1sccc1C)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C23H30N4OS2/c1-17-7-4-5-8-19(17)16-30-23-25-24-22(27(23)13-20-9-6-11-28-20)15-26(3)14-21-18(2)10-12-29-21/h4-5,7-8,10,12,20H,6,9,11,13-16H2,1-3H3
• InChIKey: SRCMIBKSBRJSIM-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][(3-methylthiophen-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][(3-methylthiophen-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-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.060807
• LogD (pH = 7.4): 5.0908566
• Log P: 5.148512
• 摩尔折射率: 128.729 cm^3
• 极化性: 48.674095 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.21
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9