2-amino-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 862676
• 分子式: C14H21ClN6O
• 平均质量: 324.80914
• 单一同位素质量: 324.146537
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C(c1c([nH]nc1C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H21ClN6O/c1-7-11(8(2)19-18-7)13(16)14(22)17-5-6-21-10(4)12(15)9(3)20-21/h13H,5-6,16H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: RUMDQOQXEVMWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189962
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8560163
• LogD (pH = 7.4): -0.2876059
• Log P: 0.0053598825
• 摩尔折射率: 98.0472 cm^3
• 极化性: 32.639008 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.52
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5