N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 552019
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19N5O/c1-10-19-16(22-21-10)9-18-17(23)11-6-7-15-13(8-11)12-4-2-3-5-14(12)20-15/h6-8,20H,2-5,9H2,1H3,(H,18,23)(H,19,21,22)
• InChIKey: XCUHEYDINYGULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.045213
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2731445
• LogD (pH = 7.4): 2.2641513
• Log P: 2.2736
• 摩尔折射率: 90.0588 cm^3
• 极化性: 33.96187 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.1
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3