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

• ChemBase编号: 541853
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n(c(nn1)C1CN(C(=O)CN2C(=O)CCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)CN1CCCC1=O
• InChI: InChI=1S/C18H25N7O2/c1-22-15(12-25-10-4-7-19-25)20-21-18(22)14-5-2-8-23(11-14)17(27)13-24-9-3-6-16(24)26/h4,7,10,14H,2-3,5-6,8-9,11-13H2,1H3
• InChIKey: ACQAJHDMFHWJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[4-methyl-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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[4-methyl-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: 19.472172
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3188958
• LogD (pH = 7.4): -1.3186156
• Log P: -1.318612
• 摩尔折射率: 111.8484 cm^3
• 极化性: 37.47794 Å^3
• 极化表面积: 89.15 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: -0.69
• LOG S: -2.63
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5