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

• ChemBase编号: 583311
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2/c1-11-3-4-16(25-11)14-8-15(21-20-14)17(24)19-9-12-7-13-10-18-5-2-6-23(13)22-12/h3-4,7-8,18H,2,5-6,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: XAAVCGQOGGLUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-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: 8.96523
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7168381
• LogD (pH = 7.4): -1.1063755
• Log P: -0.44665036
• 摩尔折射率: 104.9185 cm^3
• 极化性: 35.899704 Å^3
• 极化表面积: 100.77 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: 3
• Log P: -0.33
• LOG S: -2.71
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 4