methyl({[3-methyl-1-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethyl)-1H-pyrazol-4-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase编号: 731759
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c(nn(c1)CCN1CC2N(CC1)CCC2)C)CN(CC#C)C
• Canonical SMILES: C#CCN(Cc1cn(nc1C)CCN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C18H29N5/c1-4-7-20(3)13-17-14-23(19-16(17)2)12-10-21-9-11-22-8-5-6-18(22)15-21/h1,14,18H,5-13,15H2,2-3H3
• InChIKey: OPXACGGJXUAWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethyl)-1H-pyrazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC传统名: {[1-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}ethyl)-3-methylpyrazol-4-yl]methyl}(methyl)prop-2-yn-1-ylamine
• 别名: ({1-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)methyl(prop-2-yn-1-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1520762
• LogD (pH = 7.4): -1.481588
• Log P: 1.0332845
• 摩尔折射率: 106.9562 cm^3
• 极化性: 36.627346 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.0
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7