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

• ChemBase编号: 722340
• 分子式: C28H31ClN6OS
• 平均质量: 535.10334
• 单一同位素质量: 534.19685832
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C28H31ClN6OS/c1-3-13-35-27(32-33-28(35)37-19-20-5-4-6-24(29)16-20)22-11-14-34(15-12-22)18-23-17-30-31-26(23)21-7-9-25(36-2)10-8-21/h3-10,16-17,22H,1,11-15,18-19H2,2H3,(H,30,31)
• InChIKey: SEJFCPVGVJSJCT-UHFFFAOYSA-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-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9512632
• LogD (pH = 7.4): 4.6841536
• Log P: 5.900209
• 摩尔折射率: 154.6816 cm^3
• 极化性: 59.5477 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.36
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 9