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

• ChemBase编号: 363152
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CN(C(=O)CCc1n[nH]c2c1CCCC2)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N6O2/c1-25(12-17-21-19(24-27-17)13-8-10-20-11-9-13)18(26)7-6-16-14-4-2-3-5-15(14)22-23-16/h8-11H,2-7,12H2,1H3,(H,22,23)
• InChIKey: PSQYSCHMKIJHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8884032
• LogD (pH = 7.4): 1.8891371
• Log P: 1.8891464
• 摩尔折射率: 112.1694 cm^3
• 极化性: 38.139626 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6