1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 714964
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-11(2)14-9-15(21(4)20-14)18(22)19-10-17-12(3)13-7-5-6-8-16(13)23-17/h5-9,11H,10H2,1-4H3,(H,19,22)
• InChIKey: MIOUNNYZJGQCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0872586
• LogD (pH = 7.4): 3.0873337
• Log P: 3.0873346
• 摩尔折射率: 100.9793 cm^3
• 极化性: 34.752796 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.99
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4