1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 590380
• 分子式: C21H25ClN6O
• 平均质量: 412.9158
• 单一同位素质量: 412.17783713
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)nn(c1Cl)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25ClN6O/c1-15-19(20(22)26(2)25-15)14-27-10-4-6-16(13-27)21(29)24-17-7-3-8-18(12-17)28-11-5-9-23-28/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,24,29)
• InChIKey: CINXIDBRTUEDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33636436
• LogD (pH = 7.4): 2.0488083
• Log P: 2.5420666
• 摩尔折射率: 127.7684 cm^3
• 极化性: 44.11898 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.14
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5