2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 761963
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1nc(cn1CC1CN(C(=O)c2ncc(nc2)C)CCC1)C1CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-12-7-19-15(8-18-12)17(24)22-6-2-3-13(9-22)10-23-11-16(20-21-23)14-4-5-14/h7-8,11,13-14H,2-6,9-10H2,1H3
• InChIKey: RFLFDGCTPXCLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.623299
• LogD (pH = 7.4): 0.62330437
• Log P: 0.6233044
• 摩尔折射率: 100.3268 cm^3
• 极化性: 33.739864 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: 0.22
• LOG S: -3.08
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6