5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2-dimethyloxan-4-yl)-N-ethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 439989
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-26(16-9-10-28-21(2,3)12-16)20(27)18-11-15(23-24-18)13-25-14-22-17-7-5-6-8-19(17)25/h5-8,11,14,16H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: VBNYGOYYPAIRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2-dimethyloxan-4-yl)-N-ethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2,2-dimethyloxan-4-yl)-N-ethyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8457088
• LogD (pH = 7.4): 2.1216538
• Log P: 2.1308267
• 摩尔折射率: 108.8236 cm^3
• 极化性: 42.183422 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5