{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 481001
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(c2oc3c(c2)cccc3)n[nH]c1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(Cc1c[nH]nc1c1cc2c(o1)cccc2)C)C)C
• InChI: InChI=1S/C20H22N4OS/c1-12(19-13(2)26-14(3)22-19)24(4)11-16-10-21-23-20(16)18-9-15-7-5-6-8-17(15)25-18/h5-10,12H,11H2,1-4H3,(H,21,23)
• InChIKey: DPTAELPBIAKHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.621047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3718324
• LogD (pH = 7.4): 3.89602
• Log P: 4.1334543
• 摩尔折射率: 105.0606 cm^3
• 极化性: 42.28018 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.32
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5