1-(1-methyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 466370
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H21N9O/c1-22-8-13(7-18-22)16(26)24-5-3-12(4-6-24)15-21-20-14(23(15)2)9-25-11-17-10-19-25/h7-8,10-12H,3-6,9H2,1-2H3
• InChIKey: KXJXARNHPKAHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2247881
• LogD (pH = 7.4): -1.2244053
• Log P: -1.2244004
• 摩尔折射率: 120.1549 cm^3
• 极化性: 34.89079 Å^3
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.22
• LOG S: -1.21
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 4