3-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 668128
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O2/c25-17-5-2-1-4-14(17)15-9-16(22-21-15)18(26)20-10-12-8-13-11-19-6-3-7-24(13)23-12/h1-2,4-5,8-9,19,25H,3,6-7,10-11H2,(H,20,26)(H,21,22)
• InChIKey: VCJWWEWXYXZUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.969917
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2756357
• LogD (pH = 7.4): -0.65700203
• Log P: 0.0049325214
• 摩尔折射率: 109.3588 cm^3
• 极化性: 37.85509 Å^3
• 极化表面积: 107.86 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: 5
• 质子供体: 4
• Log P: -1.13
• LOG S: -1.53
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 4