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

• ChemBase编号: 328410
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1CCCC1=O)Cn1cccn1
• InChI: InChI=1S/C19H27N7O2/c1-2-26-16(13-25-10-4-8-20-25)21-22-19(26)15-6-11-23(12-7-15)18(28)14-24-9-3-5-17(24)27/h4,8,10,15H,2-3,5-7,9,11-14H2,1H3
• InChIKey: RRWWTAQBRWRXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478878
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.117993
• LogD (pH = 7.4): -1.1177151
• Log P: -1.1177115
• 摩尔折射率: 116.751 cm^3
• 极化性: 39.309002 Å^3
• 极化表面积: 89.15 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: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.14
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6