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

• ChemBase编号: 427737
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)15-9-16(21(4)20-15)18(22)19-10-13-5-6-17-14(8-13)7-12(3)23-17/h5-6,8-9,11-12H,7,10H2,1-4H3,(H,19,22)
• InChIKey: HGHNUWDBUOWMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7935047
• LogD (pH = 7.4): 2.79358
• Log P: 2.793581
• 摩尔折射率: 101.4111 cm^3
• 极化性: 34.00838 Å^3
• 极化表面积: 56.15 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: 3.28
• LOG S: -4.29
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4