1-benzyl-N,N-dimethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 710994
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-24(2)22(27)21-19-15-18(25-13-7-4-8-14-25)11-12-20(19)26(23-21)16-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3
• InChIKey: LMFZEURGZSLRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19949809
• LogD (pH = 7.4): 1.9154717
• Log P: 3.1981637
• 摩尔折射率: 121.1258 cm^3
• 极化性: 41.50189 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4