1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 461243
• 分子式: C13H19ClN6
• 平均质量: 294.78316
• 单一同位素质量: 294.13597232
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H19ClN6/c1-8-12(14)11(18-16-8)7-20-5-3-4-10(6-20)13-15-9(2)17-19-13/h10H,3-7H2,1-2H3,(H,16,18)(H,15,17,19)
• InChIKey: ZOSIRNHBTXSBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.43119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16967516
• LogD (pH = 7.4): 1.4772214
• Log P: 1.6012218
• 摩尔折射率: 81.1307 cm^3
• 极化性: 29.888416 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.32
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3