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

• ChemBase编号: 493358
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)[nH]nc2c1CCCC2
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1[nH]nc2c1CCCC2)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O4/c1-32-24-13-18(8-9-23(24)34-20-10-12-33-17-20)15-30(16-19-5-4-11-27-14-19)26(31)25-21-6-2-3-7-22(21)28-29-25/h4-5,8-9,11,13-14,20H,2-3,6-7,10,12,15-17H2,1H3,(H,28,29)
• InChIKey: GAQCMQTZYHMXFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.293853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5663993
• LogD (pH = 7.4): 2.6376865
• Log P: 2.6387513
• 摩尔折射率: 129.1579 cm^3
• 极化性: 48.963696 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.87
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 7