4-(2H-1,3-benzodioxol-5-ylmethyl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 583692
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)NC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)16-11-19(23(3)22-16)21-20(26)25-8-6-24(7-9-25)12-15-4-5-17-18(10-15)28-13-27-17/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,21,26)
• InChIKey: IOKOXRZWCXXHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(5-isopropyl-2-methylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.235112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.593376
• LogD (pH = 7.4): 2.3821163
• Log P: 2.4116323
• 摩尔折射率: 117.7703 cm^3
• 极化性: 40.599556 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.85
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4