N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 527706
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H24N4/c1-13-14(2)21-19-16(5-4-6-18(13)19)12-23(17-7-8-17)11-15-9-20-22(3)10-15/h4-6,9-10,17,21H,7-8,11-12H2,1-3H3
• InChIKey: YREULGWXDNBLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 17.269356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6994218
• LogD (pH = 7.4): 2.4735482
• Log P: 3.344285
• 摩尔折射率: 106.6053 cm^3
• 极化性: 37.276596 Å^3
• 极化表面积: 36.85 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: 3.01
• LOG S: -3.01
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5