2-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 335212
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c(nc2c1c(C(=O)NCc1n[nH]c3c1CCCCC3)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1n[nH]c2c1CCCCC2)C)C1CCC1
• InChI: InChI=1S/C25H32N6O3/c1-31-23-18(25(33)26-13-21-17-9-4-3-5-10-19(17)29-30-21)11-16(27-22(32)14-34-2)12-20(23)28-24(31)15-7-6-8-15/h11-12,15H,3-10,13-14H2,1-2H3,(H,26,33)(H,27,32)(H,29,30)
• InChIKey: QXJOCMIEXUWYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2-methoxyacetamido)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-(2-methoxyacetamido)-3-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-[(methoxyacetyl)amino]-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.37041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.600371
• LogD (pH = 7.4): 2.7374659
• Log P: 2.7395604
• 摩尔折射率: 131.4901 cm^3
• 极化性: 49.78619 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.16
• LOG S: -6.56
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6