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

• ChemBase编号: 472190
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nccnc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H22N8/c1-6-21-25(9-1)13-17-22-23-18(26(17)15-2-3-15)14-4-10-24(11-5-14)16-12-19-7-8-20-16/h1,6-9,12,14-15H,2-5,10-11,13H2
• InChIKey: GMIYYFDTRPPZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-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): 0.46805915
• LogD (pH = 7.4): 0.4689761
• Log P: 0.4689878
• 摩尔折射率: 110.8451 cm^3
• 极化性: 36.507317 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: 0.25
• LOG S: -3.28
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5