N-[1-(thian-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 427484
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H28N4OS/c23-18(17-15-3-1-2-4-16(15)20-21-17)19-13-5-9-22(10-6-13)14-7-11-24-12-8-14/h13-14H,1-12H2,(H,19,23)(H,20,21)
• InChIKey: JWEKVVXCCCVZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.049936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5027063
• LogD (pH = 7.4): -0.09545747
• Log P: 1.8334107
• 摩尔折射率: 100.7664 cm^3
• 极化性: 38.008945 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3