2-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 562391
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1nc(cn1CC1CN(C(=O)c2nccnc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-11-20-8-9-21-17)24-10-4-5-15(12-24)13-25-14-18(22-23-25)16-6-2-1-3-7-16/h1-3,6-9,11,14-15H,4-5,10,12-13H2
• InChIKey: HQVSPHLDDHXNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6138424
• LogD (pH = 7.4): 1.6138436
• Log P: 1.6138436
• 摩尔折射率: 108.5088 cm^3
• 极化性: 38.173588 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.68
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4