5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 698910
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1CNC1CCc3c(C1)c(nn3C)C(=O)NCc1ccncc1)cccc2
• InChI: InChI=1S/C27H29N5O2/c1-32-24-9-8-20(29-17-23-21-6-4-3-5-19(21)7-10-25(23)34-2)15-22(24)26(31-32)27(33)30-16-18-11-13-28-14-12-18/h3-7,10-14,20,29H,8-9,15-17H2,1-2H3,(H,30,33)
• InChIKey: YMEBTIMZQBJRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[(2-methoxy-1-naphthyl)methyl]amino}-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12795597
• LogD (pH = 7.4): 1.3371608
• Log P: 3.0796797
• 摩尔折射率: 144.1615 cm^3
• 极化性: 51.743214 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.93
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6