2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 566829
• 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)N(Cc1n[nH]c3c1CCCC3)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)C)C1CCC1
• InChI: InChI=1S/C25H32N6O3/c1-30(13-21-17-9-4-5-10-19(17)28-29-21)25(33)18-11-16(26-22(32)14-34-3)12-20-23(18)31(2)24(27-20)15-7-6-8-15/h11-12,15H,4-10,13-14H2,1-3H3,(H,26,32)(H,28,29)
• InChIKey: JLJRPXDYMSDHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-6-(2-methoxyacetamido)-N,3-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-5-[(methoxyacetyl)amino]-N,1-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3838058
• LogD (pH = 7.4): 2.5166497
• Log P: 2.5186677
• 摩尔折射率: 131.7858 cm^3
• 极化性: 49.786045 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 2.34
• LOG S: -6.16
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6