3-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 702591
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H21N5O/c25-19(15-12-21-24-18(15)13-6-2-1-3-7-13)20-11-10-17-14-8-4-5-9-16(14)22-23-17/h1-3,6-7,12H,4-5,8-11H2,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: RTJRWCWANGWREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-phenyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.949607
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7186868
• LogD (pH = 7.4): 2.7183843
• Log P: 2.71961
• 摩尔折射率: 98.586 cm^3
• 极化性: 37.48831 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.82
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5