1-{3-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 334996
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c12c(n[nH]c1CCN(C2)CCCn1nc(cc1C)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CCCn1nc(cc1C)C)CC2
• InChI: InChI=1S/C22H29N5/c1-4-18-6-8-19(9-7-18)22-20-15-26(13-10-21(20)23-24-22)11-5-12-27-17(3)14-16(2)25-27/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: XTATUQCQBPLBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4234705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8869543
• LogD (pH = 7.4): 2.6636798
• Log P: 3.5615525
• 摩尔折射率: 123.591 cm^3
• 极化性: 43.34271 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.47
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6