N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 491556
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N5O3/c26-18(14-7-5-13(6-8-14)17-9-10-22-23-17)21-11-12-25-20(28)16-4-2-1-3-15(16)19(27)24-25/h1-10H,11-12H2,(H,21,26)(H,22,23)(H,24,27)
• InChIKey: FLVOVXKWNHAOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.67998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5521892
• LogD (pH = 7.4): 1.5523362
• Log P: 1.5523384
• 摩尔折射率: 104.0272 cm^3
• 极化性: 39.136547 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5