1,5-dimethyl-2-phenyl-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 824946
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1c(CN2CCCC(C2)N2CCCC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17-20(21(26)25(22(17)2)18-9-4-3-5-10-18)16-23-12-8-11-19(15-23)24-13-6-7-14-24/h3-5,9-10,19H,6-8,11-16H2,1-2H3
• InChIKey: ZJHCTMWEAPYLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9041054
• LogD (pH = 7.4): -0.7174421
• Log P: 1.9325042
• 摩尔折射率: 107.0467 cm^3
• 极化性: 40.915073 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.38
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 4