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

• ChemBase编号: 764585
• 分子式: C20H25ClN6OS
• 平均质量: 432.9701
• 单一同位素质量: 432.14990813
• SMILES: n1(c(nnc1SC)CN(Cc1c(n[nH]c1)c1ccc(cc1)Cl)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1c[nH]nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H25ClN6OS/c1-26(11-15-10-22-24-19(15)14-5-7-16(21)8-6-14)13-18-23-25-20(29-2)27(18)12-17-4-3-9-28-17/h5-8,10,17H,3-4,9,11-13H2,1-2H3,(H,22,24)
• InChIKey: YSSVIPGTXVZKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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: 14.473384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6843352
• LogD (pH = 7.4): 3.4977207
• Log P: 3.529397
• 摩尔折射率: 120.3513 cm^3
• 极化性: 46.52635 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.13
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7