N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 633563
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1n[nH]c2c1CCCC2)Cc1ccccn1
• InChI: InChI=1S/C20H22N4OS/c1-14-9-10-16(26-14)13-24(12-15-6-4-5-11-21-15)20(25)19-17-7-2-3-8-18(17)22-23-19/h4-6,9-11H,2-3,7-8,12-13H2,1H3,(H,22,23)
• InChIKey: YSNNKWASEUMYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.902854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0314465
• LogD (pH = 7.4): 4.048881
• Log P: 4.0491085
• 摩尔折射率: 104.2512 cm^3
• 极化性: 38.847973 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5