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

• ChemBase编号: 688527
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C(C)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H27N5O/c1-6-25(20(26)18-12-16(13(2)3)23-24(18)5)10-9-19-21-15-8-7-14(4)11-17(15)22-19/h7-8,11-13H,6,9-10H2,1-5H3,(H,21,22)
• InChIKey: SEBIESJXSZUBGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.74505
• LogD (pH = 7.4): 3.174965
• Log P: 3.1851315
• 摩尔折射率: 114.8429 cm^3
• 极化性: 40.222027 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6