4-chloro-N,1-dimethyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 400537
• 分子式: C11H17ClN4O
• 平均质量: 256.73188
• 单一同位素质量: 256.10908886
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(cn(n1)C)Cl
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C11H17ClN4O/c1-14-5-4-8(6-14)16(3)11(17)10-9(12)7-15(2)13-10/h7-8H,4-6H2,1-3H3
• InChIKey: NLQHHBNEXUHTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N,1-dimethyl-N-(1-methylpyrrolidin-3-yl)pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-(1-methylpyrrolidin-3-yl)-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): -1.7305182
• LogD (pH = 7.4): 0.022265254
• Log P: 0.6558397
• 摩尔折射率: 78.8517 cm^3
• 极化性: 25.554022 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2