N-methyl-1-propyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 440261
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-3-11-23-17(8-10-20-23)18(24)21(2)14-15-6-4-7-16(13-15)22-12-5-9-19-22/h4-10,12-13H,3,11,14H2,1-2H3
• InChIKey: MLXGFLJEYUYPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-propyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: N-methyl-1-propyl-N-[3-(1H-pyrazol-1-yl)benzyl]-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): 2.3086503
• LogD (pH = 7.4): 2.3087206
• Log P: 2.3087213
• 摩尔折射率: 105.9576 cm^3
• 极化性: 35.769276 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: 0.92
• LOG S: -2.34
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6