1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 722111
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CCc2n[nH]c3c2CCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-12(2)18-20-19(26-23-18)16-8-5-11-24(16)17(25)10-9-15-13-6-3-4-7-14(13)21-22-15/h12,16H,3-11H2,1-2H3,(H,21,22)
• InChIKey: LDTBTYFIRMOJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0147965
• LogD (pH = 7.4): 3.0149882
• Log P: 3.0149906
• 摩尔折射率: 100.0273 cm^3
• 极化性: 37.17051 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5