6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 703511
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H21ClN4O/c1-11-7-12(2)23(21-11)13(3)10-20-18(24)17-8-14-5-6-15(19)9-16(14)22(17)4/h5-9,13H,10H2,1-4H3,(H,20,24)
• InChIKey: LJKZUQANOSCKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.886951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8683445
• LogD (pH = 7.4): 2.8710983
• Log P: 2.8711336
• 摩尔折射率: 107.851 cm^3
• 极化性: 37.44468 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.22
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4