3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide

• ChemBase编号: 590728
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(C2CN(C(=O)Nc3c4c(ccc3)CCCC4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H24N4O/c1-13-10-14(2)23(21-13)16-11-22(12-16)19(24)20-18-9-5-7-15-6-3-4-8-17(15)18/h5,7,9-10,16H,3-4,6,8,11-12H2,1-2H3,(H,20,24)
• InChIKey: VZSULFPGGYPZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.493353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2230763
• LogD (pH = 7.4): 3.225737
• Log P: 3.2257714
• 摩尔折射率: 107.3081 cm^3
• 极化性: 35.704205 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2