2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,3-benzothiazole

• ChemBase编号: 817739
• 分子式: C25H26ClN5S2
• 平均质量: 496.09044
• 单一同位素质量: 495.13181554
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2nc3c(s2)cccc3)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H26ClN5S2/c1-2-12-31-24(28-29-25(31)32-17-18-6-5-7-20(26)15-18)19-10-13-30(14-11-19)16-23-27-21-8-3-4-9-22(21)33-23/h2-9,15,19H,1,10-14,16-17H2
• InChIKey: NXFJIKQKFWPVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,3-benzothiazole
• 别名: 2-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.841606
• LogD (pH = 7.4): 5.5180755
• Log P: 5.934013
• 摩尔折射率: 140.1645 cm^3
• 极化性: 54.57137 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -7.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8