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

• ChemBase编号: 452718
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(C/C(=C/C)/C)C)CC1OCCC1
• Canonical SMILES: C/C=C(/CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C)\C
• InChI: InChI=1S/C22H32N4OS/c1-5-17(2)13-25(4)15-21-23-24-22(26(21)14-20-11-8-12-27-20)28-16-19-10-7-6-9-18(19)3/h5-7,9-10,20H,8,11-16H2,1-4H3/b17-5+
• InChIKey: GVHQGVZDKUBKNK-YAXRCOADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.348932
• LogD (pH = 7.4): 4.31109
• Log P: 4.358982
• 摩尔折射率: 121.3035 cm^3
• 极化性: 45.80558 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: 3.11
• LOG S: -4.81
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9