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

• ChemBase编号: 646461
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-21-10-7-13-12(11-21)16(20-19-13)17(23)22-9-4-6-15(22)14-5-2-3-8-18-14/h2-3,5,8,15H,4,6-7,9-11H2,1H3,(H,19,20)
• InChIKey: HIZDLDMQVUWCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 5-methyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.856925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7494507
• LogD (pH = 7.4): 0.6721132
• Log P: 0.8398838
• 摩尔折射率: 89.3052 cm^3
• 极化性: 33.39446 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -0.37
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2