N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 754100
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-12(18-13-7-5-6-8-14(13)20(27)25-24-18)19(26)21-11-17-15-9-3-2-4-10-16(15)22-23-17/h5-8,12H,2-4,9-11H2,1H3,(H,21,26)(H,22,23)(H,25,27)
• InChIKey: QJLAFNCUIZEOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.042232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4579136
• LogD (pH = 7.4): 2.4579387
• Log P: 2.4580278
• 摩尔折射率: 103.5263 cm^3
• 极化性: 38.30117 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4