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

• ChemBase编号: 435720
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H23N5O2S/c1-19-17(24)15-6-5-14(26-15)13-4-3-8-23(13)18(25)16-11-10-22(2)9-7-12(11)20-21-16/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: VEFNREAXTUJXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63155234
• LogD (pH = 7.4): 0.7759525
• Log P: 0.9435323
• 摩尔折射率: 102.5583 cm^3
• 极化性: 37.69653 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3