1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 447277
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H24N4O4/c25-20(24-7-5-23(6-8-24)11-14-1-2-14)17-9-15(21-22-17)12-26-16-3-4-18-19(10-16)28-13-27-18/h3-4,9-10,14H,1-2,5-8,11-13H2,(H,21,22)
• InChIKey: JHBNQPWWDAUBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-4-(cyclopropylmethyl)piperazine
• 别名: 1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.082266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16564348
• LogD (pH = 7.4): 1.4125427
• Log P: 1.6990058
• 摩尔折射率: 102.9575 cm^3
• 极化性: 39.397385 Å^3
• 极化表面积: 79.92 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.67
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6