N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 832905
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C2CSCCSC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H26N4OS2/c24-19(18-16-5-1-2-6-17(16)21-22-18)20-10-14-4-3-7-23(11-14)15-12-25-8-9-26-13-15/h1-2,5-6,14-15H,3-4,7-13H2,(H,20,24)(H,21,22)
• InChIKey: LYHPVIAEPQEOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.261842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.021956
• LogD (pH = 7.4): 0.50553524
• Log P: 1.7645731
• 摩尔折射率: 112.2059 cm^3
• 极化性: 43.93943 Å^3
• 极化表面积: 61.02 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: 2.84
• LOG S: -5.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4