1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 501958
• 分子式: C12H18ClN5O2
• 平均质量: 299.75662
• 单一同位素质量: 299.11490252
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(C(=O)NC)(CC1)C
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C12H18ClN5O2/c1-12(11(20)15-2)3-5-18(6-4-12)10(19)8-7(13)9(14)17-16-8/h3-6H2,1-2H3,(H,15,20)(H3,14,16,17)
• InChIKey: OWLKMGXECCVTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,4-dimethylpiperidine-4-carboxamide
• 别名: 1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-N,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.300747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.12847565
• LogD (pH = 7.4): -0.12899154
• Log P: -0.1284593
• 摩尔折射率: 76.6055 cm^3
• 极化性: 28.384209 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -0.37
• LOG S: -2.38
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2