5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase编号: 684472
• 分子式: C21H20N4O2S2
• 平均质量: 424.5391
• 单一同位素质量: 424.1027679
• SMILES: c1(c2nn(cc2)CC2Oc3c(OC2)cccc3)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1COc2c(O1)cccc2)NCc1cccs1
• InChI: InChI=1S/C21H20N4O2S2/c1-14-20(29-21(23-14)22-11-16-5-4-10-28-16)17-8-9-25(24-17)12-15-13-26-18-6-2-3-7-19(18)27-15/h2-10,15H,11-13H2,1H3,(H,22,23)
• InChIKey: UXSZWZBVIDFJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-(2-thienylmethyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.14493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3891273
• LogD (pH = 7.4): 4.390042
• Log P: 4.3900537
• 摩尔折射率: 125.1958 cm^3
• 极化性: 44.519985 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.46
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6