N,1,3-trimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 847018
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-13-6-5-7-16(8-13)23-12-15(10-19-23)11-21(3)18(24)17-9-14(2)20-22(17)4/h5-10,12H,11H2,1-4H3
• InChIKey: OTPZOIYJMWBBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-{[1-(3-methylphenyl)-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): 2.074031
• LogD (pH = 7.4): 2.0741806
• Log P: 2.0741825
• 摩尔折射率: 106.3177 cm^3
• 极化性: 35.611557 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -5.14
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4