(3S,5S)-1-methyl-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 791791
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-26-12-15(23)11-20(26)22(28)27-10-9-19-18(13-27)21(25-24-19)17-8-4-6-14-5-2-3-7-16(14)17/h2-8,15,20H,9-13,23H2,1H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: MISNGETUTHKHIF-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8158357
• LogD (pH = 7.4): -0.496669
• Log P: 1.4541343
• 摩尔折射率: 110.7619 cm^3
• 极化性: 45.038456 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2