1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

• ChemBase编号: 595472
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(ncc(c1)CN1CC(N2CCN(CC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(C1)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O/c1-22-9-11-24(12-10-22)18-7-8-23(16-18)14-17-13-21-25(15-17)19-5-3-4-6-20(19)26-2/h3-6,13,15,18H,7-12,14,16H2,1-2H3
• InChIKey: URNJZJJFJRNXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine
• 别名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2623744
• LogD (pH = 7.4): -0.02131326
• Log P: 1.6567558
• 摩尔折射率: 106.0614 cm^3
• 极化性: 41.480526 Å^3
• 极化表面积: 36.77 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: 0
• Log P: 0.62
• LOG S: -1.31
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5