N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

• ChemBase编号: 335354
• 分子式: C29H29N5O2S
• 平均质量: 511.63786
• 单一同位素质量: 511.20419619
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C29H29N5O2S/c1-33-25-12-6-5-11-23(25)24-16-21(13-14-26(24)33)28(35)30-17-27-31-32-29(37-19-22-10-7-15-36-22)34(27)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,22H,7,10,15,17-19H2,1H3,(H,30,35)
• InChIKey: DDQTXPQOKKUXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-9-methylcarbazole-3-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5270896
• LogD (pH = 7.4): 4.527116
• Log P: 4.527116
• 摩尔折射率: 149.654 cm^3
• 极化性: 58.62128 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -7.93
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8