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

• ChemBase编号: 631992
• 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)CC)C(=O)NCCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1nc2c(n1CC)cccc2)C(C)C
• InChI: InChI=1S/C20H27N5O/c1-5-24-17-10-8-7-9-15(17)22-19(24)11-12-21-20(26)18-13-16(14(3)4)23-25(18)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,26)
• InChIKey: QZGCNGHLOHJYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.86136
• LogD (pH = 7.4): 3.025913
• Log P: 3.0285182
• 摩尔折射率: 114.5503 cm^3
• 极化性: 40.220512 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: 3.09
• LOG S: -4.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7