2-cyclobutyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 823743
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1n[nH]c3c1CCC3)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H30N6O3/c1-31-22-18(27-23(31)14-5-2-6-14)11-15(12-19(22)28-25(33)21-9-4-10-34-21)24(32)26-13-20-16-7-3-8-17(16)29-30-20/h11-12,14,21H,2-10,13H2,1H3,(H,26,32)(H,28,33)(H,29,30)
• InChIKey: HAHGZKICIGXOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3125553
• LogD (pH = 7.4): 2.4657526
• Log P: 2.4681768
• 摩尔折射率: 129.5744 cm^3
• 极化性: 49.06241 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 3
• Log P: 2.64
• LOG S: -6.7
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6