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

• ChemBase编号: 517484
• 分子式: C14H21ClN6O
• 平均质量: 324.80914
• 单一同位素质量: 324.146537
• SMILES: c1(nn(cc1Cl)C)CN1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C14H21ClN6O/c1-19-8-13(15)14(17-19)9-20-4-2-3-11(5-20)6-21-7-12(10-22)16-18-21/h7-8,11,22H,2-6,9-10H2,1H3
• InChIKey: YQKHGNAOZIXEAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59962636
• LogD (pH = 7.4): 0.6075759
• Log P: 0.7011655
• 摩尔折射率: 107.581 cm^3
• 极化性: 32.453186 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: 0.35
• LOG S: -0.86
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5