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

• ChemBase编号: 689983
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)n(ncc1Cl)C
• Canonical SMILES: CN(C(=O)c1c(Cl)cnn1C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C17H18ClN5O/c1-11(22(2)17(24)16-13(18)10-19-23(16)3)14-9-15(21-20-14)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)
• InChIKey: PNWJZWBIYZRVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4692183
• LogD (pH = 7.4): 2.4692276
• Log P: 2.4692638
• 摩尔折射率: 105.8009 cm^3
• 极化性: 36.512547 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4