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

• ChemBase编号: 743098
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-23(12-14-11-16(22-26-14)13-7-9-20-10-8-13)19(25)18-15-5-3-4-6-17(15)24(2)21-18/h7-11H,3-6,12H2,1-2H3
• InChIKey: KOBYQLWDUXGASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1209228
• LogD (pH = 7.4): 2.1256585
• Log P: 2.1257193
• 摩尔折射率: 109.5143 cm^3
• 极化性: 37.53669 Å^3
• 极化表面积: 77.05 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: 0
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4