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

• ChemBase编号: 757140
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2c(nccn2)OC)CCC1)C
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-16(14-25-10-4-3-5-11-25)22-23-17(24)15-7-6-12-26(13-15)18-19(27-2)21-9-8-20-18/h8-9,15H,3-7,10-14H2,1-2H3
• InChIKey: VALOXQOOUCINQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.22752759
• LogD (pH = 7.4): 1.1032548
• Log P: 1.2355467
• 摩尔折射率: 107.4253 cm^3
• 极化性: 39.75056 Å^3
• 极化表面积: 72.2 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: 2.59
• LOG S: -3.11
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5