N-cyclopropyl-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 468483
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(C(=O)N(C3CC3)Cc3cn(nc3)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C1CC1
• InChI: InChI=1S/C21H31N3O/c1-19-6-15-7-20(2,12-19)14-21(8-15,13-19)18(25)24(17-4-5-17)11-16-9-22-23(3)10-16/h9-10,15,17H,4-8,11-14H2,1-3H3
• InChIKey: HIODFTHHACUWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-3,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
• 别名: N-cyclopropyl-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2379544
• LogD (pH = 7.4): 3.238175
• Log P: 3.2381778
• 摩尔折射率: 109.6813 cm^3
• 极化性: 38.492516 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4