4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile

• ChemBase编号: 578367
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(C#N)CCOCC2)CC1)C)Cn1nccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-24-16(13-26-8-2-7-21-26)22-23-17(24)15-3-9-25(10-4-15)18(27)19(14-20)5-11-28-12-6-19/h2,7-8,15H,3-6,9-13H2,1H3
• InChIKey: AUBWSAUTOVSFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile
• IUPAC传统名: 4-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile
• 别名: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5935437
• LogD (pH = 7.4): -0.59325737
• Log P: -0.59325373
• 摩尔折射率: 115.3551 cm^3
• 极化性: 38.64644 Å^3
• 极化表面积: 101.86 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: -0.55
• LOG S: -3.1
• 极化表面积: 101.86 Å^2
• 可自由旋转的化学键: 4