3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 607266
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn(c(c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-17(22-23(12)2)19(25)24-8-7-16-15(11-24)18(21-20-16)13-5-4-6-14(10-13)26-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,21)
• InChIKey: RDFAAIYXMVTLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 3-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,5-dimethylpyrazole
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9196738
• LogD (pH = 7.4): 1.9197584
• Log P: 1.9197596
• 摩尔折射率: 111.4358 cm^3
• 极化性: 38.159515 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.98
• LOG S: -4.4
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2