N-methyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 676681
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-20-19(25)17-10-12-11-23(9-8-16(12)26-17)18(24)7-6-15-13-4-2-3-5-14(13)21-22-15/h10H,2-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: QBIIWFZHHVEDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.776001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9742247
• LogD (pH = 7.4): 1.9744163
• Log P: 1.9744189
• 摩尔折射率: 103.0412 cm^3
• 极化性: 38.123497 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4