{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine

• ChemBase编号: 785677
• 分子式: C26H26ClN5OS
• 平均质量: 492.03554
• 单一同位素质量: 491.15465916
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C=C/c1ccc(cc1)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C26H26ClN5OS/c1-31(16-4-5-20-8-10-24(33-2)11-9-20)18-25-29-30-26(34-19-21-12-14-28-15-13-21)32(25)23-7-3-6-22(27)17-23/h3-15,17H,16,18-19H2,1-2H3/b5-4+
• InChIKey: XAZFOORJEKGGSH-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• 别名: (2E)-N-({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)-N-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.23955
• LogD (pH = 7.4): 5.245258
• Log P: 5.286774
• 摩尔折射率: 153.0286 cm^3
• 极化性: 54.68762 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 4.11
• LOG S: -6.52
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9