3-cyclopropyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 508478
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-18-9-8-15(13-4-2-1-3-5-13)23-24(18)11-10-20-19(26)17-12-16(21-22-17)14-6-7-14/h1-5,8-9,12,14H,6-7,10-11H2,(H,20,26)(H,21,22)
• InChIKey: LBIPEIZAGKNXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5948286
• LogD (pH = 7.4): 1.5929035
• Log P: 1.5949473
• 摩尔折射率: 99.2198 cm^3
• 极化性: 36.307156 Å^3
• 极化表面积: 90.45 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: 1.66
• LOG S: -3.17
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6