N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 758302
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H21N5O/c1-11-6-7-14(19-10-11)17-8-3-9-18-16(22)15-12-4-2-5-13(12)20-21-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: WBPLXZASSKACKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5147631
• LogD (pH = 7.4): 1.587028
• Log P: 1.734041
• 摩尔折射率: 88.6072 cm^3
• 极化性: 31.754292 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.4
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6