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

• ChemBase编号: 791322
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C18H22N4/c1-20-8-7-16-9-14(3-6-18(16)20)12-22(17-4-5-17)13-15-10-19-21(2)11-15/h3,6-11,17H,4-5,12-13H2,1-2H3
• InChIKey: LHSUYGOLFBQACT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36092156
• LogD (pH = 7.4): 2.1279397
• Log P: 2.8549783
• 摩尔折射率: 101.3111 cm^3
• 极化性: 35.508537 Å^3
• 极化表面积: 25.99 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: 0
• Log P: 2.48
• LOG S: -2.46
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5