N-phenyl-4-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-amido}piperidine-1-carboxamide

• ChemBase编号: 597259
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1n[nH]c2c1COCC2)Nc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-18(17-15-12-27-11-8-16(15)22-23-17)20-14-6-9-24(10-7-14)19(26)21-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: AEPUSVTZCJBHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-amido}piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-4-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-amido}piperidine-1-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.663726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5056683
• LogD (pH = 7.4): 0.4834987
• Log P: 0.5059608
• 摩尔折射率: 103.0672 cm^3
• 极化性: 37.6792 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3