(5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 353553
• 分子式: C16H25ClN6O
• 平均质量: 352.8623
• 单一同位素质量: 352.17783713
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2n(c(nn2)CO)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC(C1)c1nnc(n1C)CO)Cl)C
• InChI: InChI=1S/C16H25ClN6O/c1-4-13-12(15(17)22(3)20-13)9-23-7-5-6-11(8-23)16-19-18-14(10-24)21(16)2/h11,24H,4-10H2,1-3H3
• InChIKey: WGRYCFLUNXPFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7739536
• LogD (pH = 7.4): -0.045548383
• Log P: 0.49270943
• 摩尔折射率: 107.8219 cm^3
• 极化性: 35.970787 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.46
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5