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

• ChemBase编号: 332851
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2nc(cc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CCn1ccc(n1)C
• InChI: InChI=1S/C19H26N8O/c1-15-4-12-26(23-15)13-7-18(28)25-10-5-16(6-11-25)19-22-21-17(24(19)2)14-27-9-3-8-20-27/h3-4,8-9,12,16H,5-7,10-11,13-14H2,1-2H3
• InChIKey: OTJRDCYMIQWSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-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-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(3-methyl-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): -0.35046244
• LogD (pH = 7.4): -0.3491147
• Log P: -0.3490975
• 摩尔折射率: 129.1001 cm^3
• 极化性: 39.601585 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: 0.45
• LOG S: -2.37
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6