N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 629392
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CCc1scnc1C
• InChI: InChI=1S/C14H18N4OS/c1-9-12(20-8-15-9)6-7-18(2)14(19)13-10-4-3-5-11(10)16-17-13/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: BUWADHDJGPVQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6684567
• LogD (pH = 7.4): 1.6687841
• Log P: 1.6687884
• 摩尔折射率: 80.2199 cm^3
• 极化性: 29.316227 Å^3
• 极化表面积: 61.88 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: 0.33
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4