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

• ChemBase编号: 857634
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-17(14-25-9-3-2-4-10-25)22-23-18(24)15-5-11-26(12-6-15)19(27)16-13-20-7-8-21-16/h7-8,13,15H,2-6,9-12,14H2,1H3
• InChIKey: GHKWJYJUQOPQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[4-methyl-5-(piperidin-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): -1.7874559
• LogD (pH = 7.4): -0.49461907
• Log P: -0.37580565
• 摩尔折射率: 104.5603 cm^3
• 极化性: 39.01183 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4