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

• ChemBase编号: 656059
• 分子式: C26H24N6O2S
• 平均质量: 484.57276
• 单一同位素质量: 484.16814504
• SMILES: c1(c2nn(cc2)CC2Oc3c(OC2)cccc3)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CC1COc2c(O1)cccc2)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H24N6O2S/c1-17-25(21-11-12-32(31-21)15-20-16-33-22-9-5-6-10-23(22)34-20)35-26(29-17)27-13-19-14-28-30-24(19)18-7-3-2-4-8-18/h2-12,14,20H,13,15-16H2,1H3,(H,27,29)(H,28,30)
• InChIKey: OTTDLUFTQIJHTA-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-pyrazol-3-yl]-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.11961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.813384
• LogD (pH = 7.4): 4.814419
• Log P: 4.814432
• 摩尔折射率: 146.7575 cm^3
• 极化性: 53.618603 Å^3
• 极化表面积: 89.88 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: 6
• 质子供体: 2
• Log P: 4.92
• LOG S: -8.0
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 7