2-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 680258
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N6O/c1-10-7-8-14-18(11(10)2)23-15(22-14)6-5-9-21-19(26)17(20)16-12(3)24-25-13(16)4/h7-8,17H,5-6,9,20H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: NJOYHLPAOJDQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: 2-amino-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.607252
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.047609
• LogD (pH = 7.4): 1.1619278
• Log P: 1.4772172
• 摩尔折射率: 102.8957 cm^3
• 极化性: 40.03542 Å^3
• 极化表面积: 112.48 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: 4
• 质子供体: 4
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 112.48 Å^2
• 可自由旋转的化学键: 6