N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 792974
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C16H20N6O/c23-16(15-12-4-1-5-13(12)20-21-15)19-11-3-2-8-22(10-11)14-9-17-6-7-18-14/h6-7,9,11H,1-5,8,10H2,(H,19,23)(H,20,21)
• InChIKey: HAFFITYRTVYJBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0437036
• LogD (pH = 7.4): 1.0438153
• Log P: 1.0438176
• 摩尔折射率: 87.9897 cm^3
• 极化性: 32.074257 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.89
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3