N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 783077
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: c1(C(=O)N(Cc2cc(OCc3cc4c(OCO4)cc3)ccc2)Cc2ncccc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O4/c34-29(28-24-9-1-2-10-25(24)31-32-28)33(17-22-7-3-4-13-30-22)16-20-6-5-8-23(14-20)35-18-21-11-12-26-27(15-21)37-19-36-26/h3-8,11-15H,1-2,9-10,16-19H2,(H,31,32)
• InChIKey: TUTRSLNLKPPDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.2879305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.306615
• LogD (pH = 7.4): 4.3240914
• Log P: 4.3243747
• 摩尔折射率: 138.9419 cm^3
• 极化性: 52.998634 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: 3.54
• LOG S: -6.46
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 8