{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 691709
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nccs1
• InChI: InChI=1S/C12H16N4S/c1-16(8-12-13-5-6-17-12)7-11-9-3-2-4-10(9)14-15-11/h5-6H,2-4,7-8H2,1H3,(H,14,15)
• InChIKey: XCUZBOAPQNFBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2576449
• LogD (pH = 7.4): 1.5238005
• Log P: 1.52851
• 摩尔折射率: 69.8266 cm^3
• 极化性: 26.199507 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4