N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 648476
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H16N6O2/c25-18(21-17-20-16(22-23-17)15-6-3-9-26-15)24-8-7-12-11-4-1-2-5-13(11)19-14(12)10-24/h1-6,9,19H,7-8,10H2,(H2,20,21,22,23,25)
• InChIKey: HFBGBZLPIUQBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.849611
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.001223
• LogD (pH = 7.4): 2.4029107
• Log P: 3.019672
• 摩尔折射率: 108.4141 cm^3
• 极化性: 37.177067 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.03
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 2