{1-ethyl-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 424699
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1cnc(nc1)c1cnccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1cnc(nc1)c1cccnc1)CC
• InChI: InChI=1S/C19H20N6O2/c1-2-25-17-5-7-24(11-15(17)16(12-26)23-25)19(27)14-9-21-18(22-10-14)13-4-3-6-20-8-13/h3-4,6,8-10,26H,2,5,7,11-12H2,1H3
• InChIKey: RGBSEQOIRLXHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: (1-ethyl-5-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.072282575
• LogD (pH = 7.4): -0.06406314
• Log P: -0.063957
• 摩尔折射率: 122.7041 cm^3
• 极化性: 38.026283 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.15
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4