4-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase编号: 526918
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(n(nc1c1c2c(n(cc2)C)ncc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H18N6O/c1-19-6-4-12-11(3-5-16-14(12)19)13-17-15(20(2)18-13)21-7-9-22-10-8-21/h3-6H,7-10H2,1-2H3
• InChIKey: VYCMAJDOVVBCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC传统名: 4-(2-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,4-triazol-3-yl)morpholine
• 别名: 1-methyl-4-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1007779
• LogD (pH = 7.4): 2.101042
• Log P: 2.1010454
• 摩尔折射率: 106.3019 cm^3
• 极化性: 32.168953 Å^3
• 极化表面积: 61.0 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: 0
• Log P: 1.07
• LOG S: -2.29
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 2