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

• ChemBase编号: 591836
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1n(C)nc2c1CCCC2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-23(11-15-20-17(22-26-15)12-6-5-9-19-10-12)18(25)16-13-7-3-4-8-14(13)21-24(16)2/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: IJBCQBMOHDRMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5680957
• LogD (pH = 7.4): 1.5738717
• Log P: 1.573946
• 摩尔折射率: 118.579 cm^3
• 极化性: 36.02435 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4