N-cyclopropyl-1-ethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 821730
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-23-18(10-11-20-23)19(25)22(16-8-9-16)13-15-12-21-24(14-15)17-6-4-3-5-7-17/h3-7,10-12,14,16H,2,8-9,13H2,1H3
• InChIKey: VPBWHASJVDWYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2517185
• LogD (pH = 7.4): 2.2517629
• Log P: 2.2517636
• 摩尔折射率: 108.6448 cm^3
• 极化性: 36.882305 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6