N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 462900
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)C)C
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-11-14(12(2)21(3)20-11)8-9-17(23)19-18-15-7-5-4-6-13(15)10-16(18)22/h4-7,16,18,22H,8-10H2,1-3H3,(H,19,23)/t16-,18+/m0/s1
• InChIKey: JJVVYPOHYRIEHA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.260283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4223613
• LogD (pH = 7.4): 1.4248492
• Log P: 1.4248816
• 摩尔折射率: 100.885 cm^3
• 极化性: 34.156548 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4