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

• ChemBase编号: 600302
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1scc(c1)CN1CCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C19H27N5OS/c1-22(2)19(25)18-16-12-24(8-5-17(16)20-21-18)11-15-9-14(13-26-15)10-23-6-3-4-7-23/h9,13H,3-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: CPHFVVBMZLGIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5779076
• LogD (pH = 7.4): 0.14000152
• Log P: 1.3574655
• 摩尔折射率: 107.6716 cm^3
• 极化性: 39.998013 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.6
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5