5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 754453
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-7-13(2)24(23-12)11-15-8-17(22-21-15)18(25)20-9-14(3)26-16-5-4-6-19-10-16/h4-8,10,14H,9,11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: ANZDGBDOWXVSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(3-pyridinyloxy)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.242338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91265154
• LogD (pH = 7.4): 0.92614543
• Log P: 0.9838145
• 摩尔折射率: 109.2973 cm^3
• 极化性: 36.594936 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.62
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7