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

• ChemBase编号: 823504
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2nccnc2C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C19H29N7/c1-3-26-17(14-24-10-4-5-11-24)22-23-19(26)16-6-12-25(13-7-16)18-15(2)20-8-9-21-18/h8-9,16H,3-7,10-14H2,1-2H3
• InChIKey: VUYCPSWJPAAGPW-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-methylpyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine
• 别名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.91878986
• LogD (pH = 7.4): 0.5102121
• Log P: 0.68646246
• 摩尔折射率: 105.5417 cm^3
• 极化性: 38.978874 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.37
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5