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

• ChemBase编号: 501917
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(n[nH]c2CC1)CC1CCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1)C
• InChI: InChI=1S/C20H29N5O/c1-3-25-19(11-14(2)23-25)20(26)24-10-9-17-16(13-24)18(22-21-17)12-15-7-5-4-6-8-15/h11,15H,3-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: QUIATBUCMGXZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2999325
• LogD (pH = 7.4): 2.3005884
• Log P: 2.3005967
• 摩尔折射率: 115.0171 cm^3
• 极化性: 38.620663 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: 3.29
• LOG S: -4.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4