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

• ChemBase编号: 635221
• 分子式: C23H32N6OS
• 平均质量: 440.60478
• 单一同位素质量: 440.23583067
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(n(nc1)C)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C23H32N6OS/c1-17-8-5-6-9-19(17)16-31-23-26-25-22(29(23)14-21-10-7-11-30-21)15-27(3)13-20-12-24-28(4)18(20)2/h5-6,8-9,12,21H,7,10-11,13-16H2,1-4H3
• InChIKey: MAUCBXLCCSGRQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9232967
• LogD (pH = 7.4): 3.3405967
• Log P: 3.3496306
• 摩尔折射率: 140.851 cm^3
• 极化性: 48.59654 Å^3
• 极化表面积: 61.0 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: 7
• 质子供体: 0
• Log P: 1.12
• LOG S: -5.07
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9