3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 507725
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(c(nn(c1)CC=C)C)CNCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-5-8-23-14-17(16(4)20-23)13-19-7-6-18(24)22-11-9-21(10-12-22)15(2)3/h5,14-15,19H,1,6-13H2,2-4H3
• InChIKey: NMVHLWHDTHMTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propan-1-one
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(4-isopropylpiperazin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1390357
• LogD (pH = 7.4): -0.8041511
• Log P: 0.7979828
• 摩尔折射率: 109.5807 cm^3
• 极化性: 37.96648 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8