N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzamide

• ChemBase编号: 842980
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H24N4O/c1-16-13-17(2)28(26-16)22-6-4-19(5-7-22)24(29)27(21-8-9-21)15-18-3-10-23-20(14-18)11-12-25-23/h3-7,10-14,21,25H,8-9,15H2,1-2H3
• InChIKey: ZDCAXZKYFRSXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3,5-dimethylpyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9754734
• LogD (pH = 7.4): 3.9767714
• Log P: 3.9767878
• 摩尔折射率: 115.943 cm^3
• 极化性: 45.241936 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.84
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5