N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 329941
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(OC3CCOC3)cc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N(Cc1ccccn1)Cc1ccc(cc1)OC1COCC1
• InChI: InChI=1S/C25H28N4O3/c30-25(24-22-6-1-2-7-23(22)27-28-24)29(16-19-5-3-4-13-26-19)15-18-8-10-20(11-9-18)32-21-12-14-31-17-21/h3-5,8-11,13,21H,1-2,6-7,12,14-17H2,(H,27,28)
• InChIKey: YJIIOYSQEQXOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.287936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8601348
• LogD (pH = 7.4): 2.8776112
• Log P: 2.8778944
• 摩尔折射率: 122.1725 cm^3
• 极化性: 46.434273 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.45
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7