N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 671795
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H21ClN4O/c1-12-17(19)13(2)23(21-12)9-4-8-20-18(24)15-6-5-14-7-10-22(3)16(14)11-15/h5-7,10-11H,4,8-9H2,1-3H3,(H,20,24)
• InChIKey: BSDUOMPVYHRRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-methylindole-6-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.593969
• LogD (pH = 7.4): 2.59451
• Log P: 2.594517
• 摩尔折射率: 108.4201 cm^3
• 极化性: 37.46973 Å^3
• 极化表面积: 51.85 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: 3.52
• LOG S: -4.72
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5