9-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-9H-carbazole-3-carboxamide

• ChemBase编号: 700472
• 分子式: C28H27N5OS
• 平均质量: 481.61188
• 单一同位素质量: 481.19363151
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C28H27N5OS/c1-4-14-33-26(30-31-28(33)35-18-20-9-7-8-19(2)15-20)17-29-27(34)21-12-13-25-23(16-21)22-10-5-6-11-24(22)32(25)3/h4-13,15-16H,1,14,17-18H2,2-3H3,(H,29,34)
• InChIKey: DRESPCIKRCTGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-9H-carbazole-3-carboxamide
• IUPAC传统名: 9-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]carbazole-3-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.50908
• LogD (pH = 7.4): 5.509105
• Log P: 5.5091057
• 摩尔折射率: 145.4492 cm^3
• 极化性: 56.619045 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 4.89
• LOG S: -8.99
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8