1-({3-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 755241
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(Cn2nccc2)ccc1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H25N5O/c1-3-15(2)20-18-14-25(11-8-19(18)23-24-20)21(27)17-7-4-6-16(12-17)13-26-10-5-9-22-26/h4-7,9-10,12,15H,3,8,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: GZOFFGSNSXAONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({3-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)pyrazole
• 别名: 3-sec-butyl-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3912525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0022938
• LogD (pH = 7.4): 3.0028703
• Log P: 3.0028777
• 摩尔折射率: 118.4372 cm^3
• 极化性: 39.79802 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5