3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 575893
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cn(nc2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23FN6O/c1-14-8-15(2)27(24-14)19-6-7-25(13-19)20(28)23-18-10-22-26(12-18)11-16-4-3-5-17(21)9-16/h3-5,8-10,12,19H,6-7,11,13H2,1-2H3,(H,23,28)
• InChIKey: XXQPEECTLIOEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1257248
• LogD (pH = 7.4): 2.1284254
• Log P: 2.1285121
• 摩尔折射率: 128.4237 cm^3
• 极化性: 38.926487 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4