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

• ChemBase编号: 710591
• 分子式: C24H29ClN4O2S
• 平均质量: 473.03066
• 单一同位素质量: 472.16997487
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(ccc(c1)Cl)O)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cc(Cl)ccc1O)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C24H29ClN4O2S/c1-17-6-3-4-7-18(17)16-32-24-27-26-23(29(24)14-21-8-5-11-31-21)15-28(2)13-19-12-20(25)9-10-22(19)30/h3-4,6-7,9-10,12,21,30H,5,8,11,13-16H2,1-2H3
• InChIKey: VCRXNBVCFDCFEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.186062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.010025
• LogD (pH = 7.4): 4.897406
• Log P: 4.873929
• 摩尔折射率: 133.5836 cm^3
• 极化性: 50.729164 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 3.13
• LOG S: -5.83
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9