N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 817310
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-24(12-17-20-19(26-23-17)13-6-2-3-7-13)18(25)11-10-16-14-8-4-5-9-15(14)21-22-16/h13H,2-12H2,1H3,(H,21,22)
• InChIKey: AXCMFBKQQYGNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.834364
• LogD (pH = 7.4): 2.8352385
• Log P: 2.8352497
• 摩尔折射率: 100.1408 cm^3
• 极化性: 37.170086 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.85
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6