N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 753806
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)OCCc2ccc(F)cc2)[nH]nc2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(C(=O)c1[nH]nc2c1CCCC2)C1CC1
• InChI: InChI=1S/C26H28FN3O2/c27-20-9-5-18(6-10-20)15-16-32-22-13-7-19(8-14-22)17-30(21-11-12-21)26(31)25-23-3-1-2-4-24(23)28-29-25/h5-10,13-14,21H,1-4,11-12,15-17H2,(H,28,29)
• InChIKey: IZODKCWTPZSBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.299386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.009695
• LogD (pH = 7.4): 5.0097413
• Log P: 5.009796
• 摩尔折射率: 123.4241 cm^3
• 极化性: 46.217445 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.15
• LOG S: -7.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8