3-(3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 436023
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H19N5O2/c1-25-14-4-2-3-11(8-14)17-15(10-20-23-17)18(24)21-13-5-6-16-12(7-13)9-19-22-16/h2-4,8-10,13H,5-7H2,1H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: NNRWAKOVNNOFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.739334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8526235
• LogD (pH = 7.4): 1.8508162
• Log P: 1.8527868
• 摩尔折射率: 95.6152 cm^3
• 极化性: 36.47765 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 4