N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 445835
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(18-15-12-26-11-7-17(15)22-23-18)21-16(14-4-2-1-3-5-14)6-9-24-10-8-20-13-24/h1-5,8,10,13,16H,6-7,9,11-12H2,(H,21,25)(H,22,23)
• InChIKey: BVRWLYZWLVPCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.641926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56282556
• LogD (pH = 7.4): 1.0075866
• Log P: 0.9938486
• 摩尔折射率: 99.3018 cm^3
• 极化性: 36.920166 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.14
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6