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

• ChemBase编号: 678501
• 分子式: C27H32N6OS
• 平均质量: 488.64758
• 单一同位素质量: 488.23583067
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(n[nH]c1)c1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H32N6OS/c1-20-9-6-7-12-22(20)19-35-27-31-29-25(33(27)17-24-13-8-14-34-24)18-32(2)16-23-15-28-30-26(23)21-10-4-3-5-11-21/h3-7,9-12,15,24H,8,13-14,16-19H2,1-2H3,(H,28,30)
• InChIKey: UVJYDDGSCVAMKX-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-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-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-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.475431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.218279
• LogD (pH = 7.4): 5.0281096
• Log P: 5.0594687
• 摩尔折射率: 145.2495 cm^3
• 极化性: 56.04358 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.46
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10