3-cyclohexyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 527000
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c24-17(15-11-20-21-16(15)12-4-2-1-3-5-12)19-9-13-8-14-10-18-6-7-23(14)22-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)(H,20,21)
• InChIKey: MZHUHKAFHHKHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.305048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9577871
• LogD (pH = 7.4): 0.7104146
• Log P: 1.1372486
• 摩尔折射率: 103.6645 cm^3
• 极化性: 34.713013 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4