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

• ChemBase编号: 554722
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5O/c1-11-3-4-17-15(7-11)18(24-23-17)19(25)22-10-16-12(2)21-9-13-8-20-6-5-14(13)16/h3-4,7,9,20H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: NAQLKFNCRFQTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indazole-3-carboxamide
• 别名: 5-methyl-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: 9.426407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5224483
• LogD (pH = 7.4): 0.009491923
• Log P: 1.1698823
• 摩尔折射率: 98.3222 cm^3
• 极化性: 37.790344 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.17
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3