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

• ChemBase编号: 327341
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(cco1)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2occc2C)CC1)C
• InChI: InChI=1S/C16H21N3O2/c1-11-4-7-21-14(11)15(20)17-9-16(5-6-16)10-19-13(3)8-12(2)18-19/h4,7-8H,5-6,9-10H2,1-3H3,(H,17,20)
• InChIKey: OGUHCZYGJIDDIL-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)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.552412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7466283
• LogD (pH = 7.4): 1.7496134
• Log P: 1.7496516
• 摩尔折射率: 92.0213 cm^3
• 极化性: 30.219494 Å^3
• 极化表面积: 60.06 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: 2.12
• LOG S: -3.11
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5