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

• ChemBase编号: 655098
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2nccc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CCn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-23-16(14-26-10-3-8-20-26)21-22-18(23)15-4-11-24(12-5-15)17(27)6-13-25-9-2-7-19-25/h2-3,7-10,15H,4-6,11-14H2,1H3
• InChIKey: JPFIPBUDHZNZCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48089257
• LogD (pH = 7.4): -0.480473
• Log P: -0.48046765
• 摩尔折射率: 124.5086 cm^3
• 极化性: 37.84544 Å^3
• 极化表面积: 86.66 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: -0.01
• LOG S: -3.19
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6