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

• ChemBase编号: 468550
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(c(nn1)C1CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1)C)Cn1nccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-25-11-3-9-20-25)21-22-18(23)15-4-2-10-24(12-15)19(27)14-5-7-16(26)8-6-14/h3,9,11,14-16,26H,2,4-8,10,12-13H2,1H3/t14-,15?,16+
• InChIKey: NBXLOCPHCUIMSP-SKBLSWPDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06249077
• LogD (pH = 7.4): 0.06277228
• Log P: 0.06277587
• 摩尔折射率: 114.1246 cm^3
• 极化性: 38.698082 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4