4-{1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 697665
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H21N5O3/c1-11(17-12-5-3-4-6-13(12)18(26)21-20-17)19(27)24-8-7-16-14(9-24)15(10-25)22-23(16)2/h3-6,11,25H,7-10H2,1-2H3,(H,21,26)
• InChIKey: QYQLFNOJIJLOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-methyl-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.042799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.108288504
• LogD (pH = 7.4): 0.10821404
• Log P: 0.1083018
• 摩尔折射率: 111.6377 cm^3
• 极化性: 37.183243 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.84
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3