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

• ChemBase编号: 774625
• 分子式: C24H27ClN4OS
• 平均质量: 455.01538
• 单一同位素质量: 454.15941018
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(CC1)C/C=C/c1occc1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)C/C=C/c1ccco1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4OS/c1-2-12-29-23(26-27-24(29)31-18-19-6-3-7-21(25)17-19)20-10-14-28(15-11-20)13-4-8-22-9-5-16-30-22/h2-9,16-17,20H,1,10-15,18H2/b8-4+
• InChIKey: NRXDMEDCCOKEOO-XBXARRHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1423552
• LogD (pH = 7.4): 4.8662367
• Log P: 5.390783
• 摩尔折射率: 132.4763 cm^3
• 极化性: 49.656445 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -7.38
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9