N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 418017
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2[C@H](NC3CCCCC3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N[C@H]1CC[C@H]1NC1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-16-13-17(2)27(26-16)15-18-7-6-8-19(14-18)23(28)25-22-12-11-21(22)24-20-9-4-3-5-10-20/h6-8,13-14,20-22,24H,3-5,9-12,15H2,1-2H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: SCXJMYBDFDQBJB-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.994525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27249748
• LogD (pH = 7.4): 1.0225822
• Log P: 3.4910254
• 摩尔折射率: 123.9103 cm^3
• 极化性: 43.33159 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: 3.05
• LOG S: -4.58
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6