N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 632552
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c2cc(C(=O)N(CCn3ccc4c3cccc4)C)ccn2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccnc(c1)n1cnnc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c1-23(10-11-24-9-7-15-4-2-3-5-17(15)24)19(26)16-6-8-20-18(12-16)25-13-21-22-14-25/h2-9,12-14H,10-11H2,1H3
• InChIKey: KGOFPCVRDYMEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5745806
• LogD (pH = 7.4): 1.5748911
• Log P: 1.5748951
• 摩尔折射率: 111.3232 cm^3
• 极化性: 38.11956 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5