N-[(2S)-oxolan-2-ylmethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 727003
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1[nH]c2c(c1CCC(=O)NC[C@H]1OCCC1)CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NC[C@@H]1CCCO1
• InChI: InChI=1S/C15H23N3O2/c19-15(16-10-11-4-3-9-20-11)8-7-14-12-5-1-2-6-13(12)17-18-14/h11H,1-10H2,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: LRCCWBYTYZTJDZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-oxolan-2-ylmethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(2S)-oxolan-2-ylmethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(2S)-tetrahydrofuran-2-ylmethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.231106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2851388
• LogD (pH = 7.4): 1.2853307
• Log P: 1.285333
• 摩尔折射率: 77.7175 cm^3
• 极化性: 29.535006 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.96
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5