N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 381187
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O/c1-13-17-8-16(24-3)6-7-18(17)21-19(13)12-23(15-4-5-15)11-14-9-20-22(2)10-14/h6-10,15,21H,4-5,11-12H2,1-3H3
• InChIKey: CIBWERLLPXKCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 17.042236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57722205
• LogD (pH = 7.4): 2.3195937
• Log P: 2.9070535
• 摩尔折射率: 107.7963 cm^3
• 极化性: 37.998333 Å^3
• 极化表面积: 46.08 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.66
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6