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

• ChemBase编号: 596758
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-26-15-4-2-3-12(7-15)17-16(11-21-22-17)18(25)20-9-13-8-14-10-19-5-6-24(14)23-13/h2-4,7-8,11,19H,5-6,9-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: WHZDXAZZTVJFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-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: 9.726045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3271685
• LogD (pH = 7.4): 0.34030142
• Log P: 0.76778066
• 摩尔折射率: 109.0982 cm^3
• 极化性: 37.92234 Å^3
• 极化表面积: 96.86 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: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5