1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 417841
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)14-20-16-22(25(3)24-20)23(28)27-12-10-26(11-13-27)21-9-8-18-6-4-5-7-19(18)15-21/h4-7,16-17,21H,8-15H2,1-3H3
• InChIKey: JLKWDFDWZRPUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-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): 1.5354813
• LogD (pH = 7.4): 3.1969323
• Log P: 3.5870714
• 摩尔折射率: 125.0772 cm^3
• 极化性: 43.265404 Å^3
• 极化表面积: 41.37 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: 2.54
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4