2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 624319
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H22N8/c1-2-15(1)26-17(12-24-10-7-20-13-24)22-23-18(26)14-3-8-25(9-4-14)16-11-19-5-6-21-16/h5-7,10-11,13-15H,1-4,8-9,12H2
• InChIKey: ZMDHNCFNNQRVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37993085
• LogD (pH = 7.4): 0.08561449
• Log P: 0.14633378
• 摩尔折射率: 99.7932 cm^3
• 极化性: 36.51344 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5