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

• ChemBase编号: 490606
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(c(s1)C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H21N5OS/c1-7-10(4)21-11(17-7)5-6-16-14(20)13(15)12-8(2)18-19-9(12)3/h13H,5-6,15H2,1-4H3,(H,16,20)(H,18,19)
• InChIKey: OHIRHDWFEVLNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.651987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5505567
• LogD (pH = 7.4): 0.018496078
• Log P: 0.31147885
• 摩尔折射率: 84.004 cm^3
• 极化性: 31.678663 Å^3
• 极化表面积: 96.69 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: 1.11
• LOG S: -2.39
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5