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

• ChemBase编号: 716959
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: n1(c(nnc1SC)CN(Cc1c(n[nH]c1)c1ccc(cc1)OC)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H28N6O2S/c1-26(12-16-11-22-24-20(16)15-6-8-17(28-2)9-7-15)14-19-23-25-21(30-3)27(19)13-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-14H2,1-3H3,(H,22,24)
• InChIKey: CRIFNTRJIJSMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: 1-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.527572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.922386
• LogD (pH = 7.4): 2.735986
• Log P: 2.7676811
• 摩尔折射率: 122.0097 cm^3
• 极化性: 47.175564 Å^3
• 极化表面积: 81.09 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: 1
• Log P: 0.7
• LOG S: -3.42
• 极化表面积: 81.09 Å^2
• 可自由旋转的化学键: 7