2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 824138
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nc(cc1C)C)C1CN(Cc2[nH]c3c(c2C)cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-13-9-14(2)24(22-13)16-7-8-23(11-16)12-20-15(3)18-10-17(25-4)5-6-19(18)21-20/h5-6,9-10,16,21H,7-8,11-12H2,1-4H3
• InChIKey: FVXMIOZAYAQZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-methoxy-3-methyl-1H-indole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}-5-methoxy-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06629627
• LogD (pH = 7.4): 1.6883652
• Log P: 2.7978702
• 摩尔折射率: 112.3693 cm^3
• 极化性: 39.684074 Å^3
• 极化表面积: 46.08 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.29
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 4