N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 367833
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3c(nn(c3)CCC)C)CCCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C25H34N6O/c1-5-13-30-17-21(20(4)28-30)16-29-14-7-6-8-24(29)25(32)26-22-9-11-23(12-10-22)31-19(3)15-18(2)27-31/h9-12,15,17,24H,5-8,13-14,16H2,1-4H3,(H,26,32)
• InChIKey: MOJPJAFZKZFUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.382804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2370234
• LogD (pH = 7.4): 3.5999405
• Log P: 3.7445607
• 摩尔折射率: 141.7203 cm^3
• 极化性: 49.42229 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.29
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5