N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 394955
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-13-9-14(2)21(20-13)12-18(6-7-18)11-19-16(22)15-5-8-23-17(3,4)10-15/h9,15H,5-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: BOWUEZMIXFLTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7555275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4369421
• LogD (pH = 7.4): 1.4399284
• Log P: 1.4399667
• 摩尔折射率: 101.7264 cm^3
• 极化性: 35.04771 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5