4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 612976
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2c(OC)cccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC)C
• InChI: InChI=1S/C22H25N5O2/c1-5-11-27-15(3)20(14(2)25-27)22(28)26-12-10-18-17(13-26)21(24-23-18)16-8-6-7-9-19(16)29-4/h5-9H,1,10-13H2,2-4H3,(H,23,24)
• InChIKey: GGCOPFKEBLLVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 5-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]p

理论计算性质

JChem

• Acid pKa: 13.7795925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3960702
• LogD (pH = 7.4): 2.3965232
• Log P: 2.3965292
• 摩尔折射率: 125.562 cm^3
• 极化性: 43.44386 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.46
• LOG S: -4.15
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5