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

• ChemBase编号: 341835
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)OC)CC1)CN1CCCC1)C
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-15(13-24-9-3-4-10-24)21-22-16(23)14-5-11-25(12-6-14)17-18(26-2)20-8-7-19-17/h7-8,14H,3-6,9-13H2,1-2H3
• InChIKey: DYBVKIGPNIPMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{4-[4-methyl-5-(pyrrolidin-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): -0.953404
• LogD (pH = 7.4): 0.46451172
• Log P: 0.63507056
• 摩尔折射率: 102.9783 cm^3
• 极化性: 37.913864 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: 2.0
• LOG S: -2.51
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5