4-chloro-1,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 700037
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H23ClN4O/c1-13-15(18)16(20-22(13)3)17(23)19-10-12-21(2)11-9-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,19,23)
• InChIKey: DMAWOACSTALSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.909119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16830444
• LogD (pH = 7.4): 1.5850085
• Log P: 2.6966574
• 摩尔折射率: 105.9057 cm^3
• 极化性: 35.668236 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7