2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine

• ChemBase编号: 824890
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1nccnc1OC
• InChI: InChI=1S/C19H29N7O/c1-3-26-16(14-24-10-4-5-11-24)22-23-17(26)15-6-12-25(13-7-15)18-19(27-2)21-9-8-20-18/h8-9,15H,3-7,10-14H2,1-2H3
• InChIKey: GNJGOOMUICAOOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6132414
• LogD (pH = 7.4): 0.8156299
• Log P: 0.99187857
• 摩尔折射率: 107.7269 cm^3
• 极化性: 39.750698 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.06
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6