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

• ChemBase编号: 413679
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(c(nn1)C1CCN(C(=O)[C@@H]2CC[C@@H](CC2)O)CC1)C)Cn1nccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-25-10-2-9-20-25)21-22-18(23)14-7-11-24(12-8-14)19(27)15-3-5-16(26)6-4-15/h2,9-10,14-16,26H,3-8,11-13H2,1H3/t15-,16+
• InChIKey: YKEJGFOQIPVGJW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[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-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({4-[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): -0.093422934
• LogD (pH = 7.4): -0.09313526
• Log P: -0.093131594
• 摩尔折射率: 114.2786 cm^3
• 极化性: 38.698162 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: 0.09
• LOG S: -3.3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4