N-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 373878
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)9-10-26-20-8-5-17(11-21(20)25-4)14-24(19-6-7-19)15-18-12-22-23(3)13-18/h5,8-9,11-13,19H,6-7,10,14-15H2,1-4H3
• InChIKey: KEPKDEVBOGUMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4374946
• LogD (pH = 7.4): 3.1303241
• Log P: 3.5784438
• 摩尔折射率: 117.3725 cm^3
• 极化性: 40.656082 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.83
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9