N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 394983
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-4-19-14(2)25-26(15(19)3)13-22(27)24-21-10-9-20(21)23-18-11-16-7-5-6-8-17(16)12-18/h5-8,18,20-21,23H,4,9-13H2,1-3H3,(H,24,27)/t20-,21+/m1/s1
• InChIKey: LLDQKVVKIIOGFB-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.404087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2875062
• LogD (pH = 7.4): 0.93710965
• Log P: 2.8584623
• 摩尔折射率: 119.1015 cm^3
• 极化性: 41.555443 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6