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

• ChemBase编号: 512345
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2ncc(c2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-13-7-19-25(8-13)10-16(27)24-5-3-14(4-6-24)17-22-21-15(23(17)2)9-26-12-18-11-20-26/h7-8,11-12,14H,3-6,9-10H2,1-2H3
• InChIKey: HIVFUGKWHSVILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.8910553
• LogD (pH = 7.4): -0.89058465
• Log P: -0.8905786
• 摩尔折射率: 124.0245 cm^3
• 极化性: 36.9228 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.57
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 5