5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 523695
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1nccn1C)C
• InChI: InChI=1S/C21H24N6O/c1-15(2)27(14-20-22-9-11-25(20)3)21(28)18-12-17(23-24-18)13-26-10-8-16-6-4-5-7-19(16)26/h4-12,15H,13-14H2,1-3H3,(H,23,24)
• InChIKey: NYQSBKWZKMYVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.520428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0559416
• LogD (pH = 7.4): 2.5835643
• Log P: 2.6044135
• 摩尔折射率: 109.677 cm^3
• 极化性: 42.06828 Å^3
• 极化表面积: 71.74 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.14
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5