N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 619002
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O/c1-12-7-8-22-17(9-12)19(13-5-6-13)24-20(26)16-11-23-25-18(16)14-3-2-4-15(21)10-14/h2-4,7-11,13,19H,5-6H2,1H3,(H,23,25)(H,24,26)
• InChIKey: XPMRCPGGTLQROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.63995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5458393
• LogD (pH = 7.4): 3.6182334
• Log P: 3.6217513
• 摩尔折射率: 97.3631 cm^3
• 极化性: 37.66757 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5