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

• ChemBase编号: 673465
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nccnc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N8O/c28-19(16-12-20-7-8-21-16)25-10-4-14(5-11-25)18-24-23-17(27(18)15-2-3-15)13-26-9-1-6-22-26/h1,6-9,12,14-15H,2-5,10-11,13H2
• InChIKey: XQNIIQLSONSDRT-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]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.54994303
• LogD (pH = 7.4): -0.5496743
• Log P: -0.5496708
• 摩尔折射率: 114.6028 cm^3
• 极化性: 38.31829 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.29
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5