3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 381729
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)cn(c2c1cccc2)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-13-10-14(2)23(20-13)15-8-9-22(11-15)19(24)17-12-21(3)18-7-5-4-6-16(17)18/h4-7,10,12,15H,8-9,11H2,1-3H3
• InChIKey: XPMIMNXMXNJYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1-methylindole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0996218
• LogD (pH = 7.4): 2.1023557
• Log P: 2.1023905
• 摩尔折射率: 106.2132 cm^3
• 极化性: 36.70073 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.03
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2