1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 794887
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25ClN4O/c1-14-18(21)19(23(2)22-14)20(26)25-11-9-24(10-12-25)17-8-7-15-5-3-4-6-16(15)13-17/h3-6,17H,7-13H2,1-2H3
• InChIKey: SFGCHAWUMMWWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77115625
• LogD (pH = 7.4): 2.407015
• Log P: 2.7589924
• 摩尔折射率: 116.1055 cm^3
• 极化性: 39.661068 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2