N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 451359
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N(CC(c1ccccc1)O)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c27-20(17-6-2-1-3-7-17)15-26(14-16-10-12-23-13-11-16)22(28)21-18-8-4-5-9-19(18)24-25-21/h1-3,6-7,10-13,20,27H,4-5,8-9,14-15H2,(H,24,25)
• InChIKey: IKNORJNMFMEWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.699092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6689553
• LogD (pH = 7.4): 2.7769394
• Log P: 2.7785592
• 摩尔折射率: 108.7897 cm^3
• 极化性: 40.884945 Å^3
• 极化表面积: 82.11 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: 1.68
• LOG S: -2.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6