1-methyl-5-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 607283
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCc3ccccc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-23-18(9-11-20-23)19(25)24-12-10-17-15(13-24)16(21-22-17)8-7-14-5-3-2-4-6-14/h2-6,9,11H,7-8,10,12-13H2,1H3,(H,21,22)
• InChIKey: RIYPBZFPRZCICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-5-[3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazole
• 别名: 5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.452546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7886329
• LogD (pH = 7.4): 1.7892159
• Log P: 1.7892233
• 摩尔折射率: 109.2226 cm^3
• 极化性: 36.053066 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4