N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide

• ChemBase编号: 697450
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1c(n[nH]c1NC(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C19H18N6O3/c1-27-11-4-5-14-12(9-11)13-10-25(7-6-15(13)20-14)19(26)22-18-21-17(23-24-18)16-3-2-8-28-16/h2-5,8-9,20H,6-7,10H2,1H3,(H2,21,22,23,24,26)
• InChIKey: ZIAFEJNGVDSSRY-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]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.8497086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.603899
• LogD (pH = 7.4): 2.0056496
• Log P: 2.6223438
• 摩尔折射率: 114.9877 cm^3
• 极化性: 39.702003 Å^3
• 极化表面积: 112.07 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: 5
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3