N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 562337
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N6O/c24-17(16-13-4-3-5-14(13)21-22-16)18-7-6-12-10-15(20-11-19-12)23-8-1-2-9-23/h10-11H,1-9H2,(H,18,24)(H,21,22)
• InChIKey: AFJCGUJUMKYBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.047403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6721735
• LogD (pH = 7.4): 1.7362384
• Log P: 1.7371219
• 摩尔折射率: 93.9984 cm^3
• 极化性: 33.905487 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5