N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 495516
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-14(2)22-13-16(11-21-22)18(24)19-9-8-15-10-20-23(12-15)17-6-4-3-5-7-17/h3-7,10-14H,8-9H2,1-2H3,(H,19,24)
• InChIKey: HPMAUGCHQNCPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.769737 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.41382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.347706
• LogD (pH = 7.4): 2.347757
• Log P: 2.347758
• 摩尔折射率: 105.8332 cm^3

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.28