5-(2-chloro-4-methoxyphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazole

• ChemBase编号: 657822
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H23ClN4O3/c1-26-15-4-5-18(16(20)10-15)27-12-13-9-17(22-21-13)19(25)24-8-7-23-6-2-3-14(23)11-24/h4-5,9-10,14H,2-3,6-8,11-12H2,1H3,(H,21,22)
• InChIKey: BSAKPSDJLYDRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(2-chloro-4-methoxyphenoxymethyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2H-pyrazole
• 别名: 2-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.090029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5952236
• LogD (pH = 7.4): 1.1675463
• Log P: 2.0764701
• 摩尔折射率: 103.7278 cm^3
• 极化性: 39.506985 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.49
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4