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

• ChemBase编号: 372957
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-15(2)19-14-20(25(4)24-19)21(27)23-18(17-8-6-5-7-9-17)10-12-26-13-11-22-16(26)3/h5-9,11,13-15,18H,10,12H2,1-4H3,(H,23,27)
• InChIKey: PDOQLLSGSBTXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6315719
• LogD (pH = 7.4): 2.3995943
• Log P: 2.6445072
• 摩尔折射率: 118.1363 cm^3
• 极化性: 40.46835 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7