1-ethyl-N,5-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 464102
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nn(c(c1)C)CC)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCn1nc(cc1C)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-4-22-14(2)12-17(20-22)18(24)21(3)13-15-6-8-16(9-7-15)23-11-5-10-19-23/h5-12H,4,13H2,1-3H3
• InChIKey: YWWMDJABJCKAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,5-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N,5-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4515486
• LogD (pH = 7.4): 2.4516087
• Log P: 2.4516096
• 摩尔折射率: 106.3338 cm^3
• 极化性: 35.692387 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.85
• LOG S: -2.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5