N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 786486
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc2c(s1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-17-16(22)15-10-8-21(7-6-11(10)19-20-15)9-14-18-12-4-2-3-5-13(12)23-14/h2-9H2,1H3,(H,17,22)(H,19,20)
• InChIKey: LLAKMRVVEKCFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.39602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6306313
• LogD (pH = 7.4): 1.1791598
• Log P: 1.1978979
• 摩尔折射率: 91.017 cm^3
• 极化性: 33.784714 Å^3
• 极化表面积: 73.91 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: 1.14
• LOG S: -2.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3