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

• ChemBase编号: 817069
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nccnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cnccn1)Cn1cncc1
• InChI: InChI=1S/C16H20N8/c1-22-15(11-23-8-6-18-12-23)20-21-16(22)13-3-2-7-24(10-13)14-9-17-4-5-19-14/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
• InChIKey: SDBQKSMXPNELQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.68952334
• LogD (pH = 7.4): -0.22404206
• Log P: -0.16332328
• 摩尔折射率: 92.428 cm^3
• 极化性: 33.562527 Å^3
• 极化表面积: 77.55 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: -0.07
• LOG S: -2.82
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4