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

• ChemBase编号: 854274
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N5O/c1-13(2)15-12-17(24(4)22-15)19(25)20-11-7-10-18-21-14-8-5-6-9-16(14)23(18)3/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,20,25)
• InChIKey: YBARFSMVTXIRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4338455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4192834
• LogD (pH = 7.4): 2.6006248
• Log P: 2.6035633
• 摩尔折射率: 109.8081 cm^3
• 极化性: 38.37731 Å^3
• 极化表面积: 64.74 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: 2.42
• LOG S: -3.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6