N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 628407
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H23N5O/c1-14-7-8-18-17(11-14)19(23-22-18)20(26)24(2)13-15-5-3-6-16(12-15)25-10-4-9-21-25/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3,(H,22,23)
• InChIKey: XOOPJSZOHBPVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N,5-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.257914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9187455
• LogD (pH = 7.4): 2.9188435
• Log P: 2.9189043
• 摩尔折射率: 103.076 cm^3
• 极化性: 38.64636 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4