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

• ChemBase编号: 528742
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCCc2ncccc2)CC2OCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C27H32N4O3/c32-27(26-24-8-1-2-9-25(24)29-30-26)31(19-23-7-5-16-33-23)18-20-10-12-22(13-11-20)34-17-14-21-6-3-4-15-28-21/h3-4,6,10-13,15,23H,1-2,5,7-9,14,16-19H2,(H,29,30)
• InChIKey: NIMPPVXEJMESDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.305003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4442112
• LogD (pH = 7.4): 3.629206
• Log P: 3.6322696
• 摩尔折射率: 131.5165 cm^3
• 极化性: 50.03993 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.6
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9