2-cyclobutyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 698591
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N(Cc1c(nn(c1)C)C)C)c2)C1CCC1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)C
• InChI: InChI=1S/C25H32N6O3/c1-15-18(14-30(3)28-15)13-29(2)25(33)17-11-19-22(31(4)23(26-19)16-7-5-8-16)20(12-17)27-24(32)21-9-6-10-34-21/h11-12,14,16,21H,5-10,13H2,1-4H3,(H,27,32)
• InChIKey: VLRTZWHJXNTZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9413558
• LogD (pH = 7.4): 2.0912886
• Log P: 2.093648
• 摩尔折射率: 141.8881 cm^3
• 极化性: 49.781796 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -6.31
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6