N-(1-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 495247
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1ncc(c1)NC(=O)c1cc3c(OCO3)cc1)C2C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1cnn(c1)CC(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27N5O4/c1-16(2)26-25-20(19-5-3-4-6-21(19)30-25)9-10-32(26)24(33)14-31-13-18(12-28-31)29-27(34)17-7-8-22-23(11-17)36-15-35-22/h3-8,11-13,16,26,30H,9-10,14-15H2,1-2H3,(H,29,34)
• InChIKey: WAQXTTZITGRTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-(2-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[2-(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5237665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.321795
• LogD (pH = 7.4): 3.3218114
• Log P: 3.321812
• 摩尔折射率: 146.2626 cm^3
• 极化性: 52.211315 Å^3
• 极化表面积: 101.48 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: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.7
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 4