4-chloro-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase编号: 861318
• 分子式: C13H17ClN6OS
• 平均质量: 340.83168
• 单一同位素质量: 340.08730787
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C13H17ClN6OS/c1-8-16-9(7-22-8)6-19-2-4-20(5-3-19)13(21)11-10(14)12(15)18-17-11/h7H,2-6H2,1H3,(H3,15,17,18)
• InChIKey: DZCHEIAKUTWHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1H-pyrazol-5-amine
• IUPAC传统名: 4-chloro-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-2H-pyrazol-3-amine
• 别名: 4-chloro-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.289416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12819554
• LogD (pH = 7.4): 0.25811344
• Log P: 0.26060438
• 摩尔折射率: 86.7933 cm^3
• 极化性: 32.299366 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.16
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3