N-(1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 521204
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N5O4/c33-26(31-11-9-30(10-12-31)23-7-5-19-3-1-2-4-20(19)13-23)17-32-16-22(15-28-32)29-27(34)21-6-8-24-25(14-21)36-18-35-24/h1-4,6,8,14-16,23H,5,7,9-13,17-18H2,(H,29,34)
• InChIKey: WKVHMMDIWZPYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4263809
• LogD (pH = 7.4): 2.1407204
• Log P: 2.639095
• 摩尔折射率: 146.9605 cm^3
• 极化性: 51.35838 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.2
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5