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

• ChemBase编号: 646315
• 分子式: C29H29FN4O2
• 平均质量: 484.5645632
• 单一同位素质量: 484.22745441
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)[nH]nc2c1CCCC2
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1[nH]nc2c1CCCC2)Cc1ccncc1
• InChI: InChI=1S/C29H29FN4O2/c30-24-10-8-21(9-11-24)14-17-36-25-5-3-4-23(18-25)20-34(19-22-12-15-31-16-13-22)29(35)28-26-6-1-2-7-27(26)32-33-28/h3-5,8-13,15-16,18H,1-2,6-7,14,17,19-20H2,(H,32,33)
• InChIKey: MSWJXXPMRXZIDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2940445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9413342
• LogD (pH = 7.4): 5.0493574
• Log P: 5.0510325
• 摩尔折射率: 138.6686 cm^3
• 极化性: 51.950676 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.36
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9