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

• ChemBase编号: 581761
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c2nn(cc2)CC2Oc3c(OC2)cccc3)c(nc(s1)NCc1c(nn(c1)CC)C)C
• Canonical SMILES: CCn1nc(c(c1)CNc1nc(c(s1)c1ccn(n1)CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H26N6O2S/c1-4-28-12-17(15(2)26-28)11-24-23-25-16(3)22(32-23)19-9-10-29(27-19)13-18-14-30-20-7-5-6-8-21(20)31-18/h5-10,12,18H,4,11,13-14H2,1-3H3,(H,24,25)
• InChIKey: MIZAPHSXFQOKDB-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]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)pyrazol-3-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.386957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3916159
• LogD (pH = 7.4): 3.3931904
• Log P: 3.3932104
• 摩尔折射率: 146.5494 cm^3
• 极化性: 48.036602 Å^3
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.07
• LOG S: -7.94
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 6