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

• ChemBase编号: 821013
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-6-16-15(8-12)18(22-21-16)19(25)24(2)11-14-9-17(23-26-14)13-4-3-7-20-10-13/h3-4,7,9-10,12H,5-6,8,11H2,1-2H3,(H,21,22)
• InChIKey: CMWSGGGYAWURLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9169197
• LogD (pH = 7.4): 1.9327681
• Log P: 1.9330355
• 摩尔折射率: 98.6411 cm^3
• 极化性: 37.615223 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4