5-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 528538
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5O2/c1-11-16(14-5-6-20-8-12(14)9-21-11)10-22-19(25)18-15-7-13(26-2)3-4-17(15)23-24-18/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: ZJRQSZFDKKRFMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide
• 别名: 5-methoxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.438966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1935434
• LogD (pH = 7.4): -0.6615943
• Log P: 0.501085
• 摩尔折射率: 99.7442 cm^3
• 极化性: 38.53737 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -0.82
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4