5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 696052
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(c2CN([C@@H]3[C@H](CN(C3)CCCC)O)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CCCCN1C[C@@H]([C@H](C1)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)O
• InChI: InChI=1S/C17H29N5O2/c1-4-5-7-21-10-14(15(23)11-21)22-8-6-13-12(9-22)16(19-18-13)17(24)20(2)3/h14-15,23H,4-11H2,1-3H3,(H,18,19)/t14-,15-/m0/s1
• InChIKey: KMGFBXOSJVLXPV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3S,4S)-1-butyl-4-hydroxypyrrolidin-3-yl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(3S*,4S*)-1-butyl-4-hydroxy-3-pyrrolidinyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.015028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0602875
• LogD (pH = 7.4): -1.5660644
• Log P: -0.14789888
• 摩尔折射率: 95.6418 cm^3
• 极化性: 36.06621 Å^3
• 极化表面积: 75.7 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: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.79
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5