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

• ChemBase编号: 853513
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C15H25N5O2/c1-18(2)9-15(22)5-7-20(10-15)14(21)13-11-8-19(3)6-4-12(11)16-17-13/h22H,4-10H2,1-3H3,(H,16,17)
• InChIKey: GYUSGYJRSBHKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.944852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.936608
• LogD (pH = 7.4): -2.93073
• Log P: -1.5182832
• 摩尔折射率: 86.853 cm^3
• 极化性: 32.39403 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.86
• LOG S: -0.31
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3