N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

• ChemBase编号: 851293
• 分子式: C12H15ClN4S
• 平均质量: 282.7923
• 单一同位素质量: 282.07059518
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C1CC1)Cc1nccs1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C12H15ClN4S/c1-8-12(13)10(16-15-8)6-17(9-2-3-9)7-11-14-4-5-18-11/h4-5,9H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: PBZSTMAPCZPGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 13.742861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.712145
• LogD (pH = 7.4): 1.7950727
• Log P: 1.7962394
• 摩尔折射率: 73.9211 cm^3
• 极化性: 28.214926 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5