5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 844499
• 分子式: C28H41N5O
• 平均质量: 463.65804
• 单一同位素质量: 463.33111096
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C28H41N5O/c1-29-28(34)27-25-18-24(12-13-26(25)33(31-27)20-22-10-6-3-7-11-22)30-23-14-16-32(17-15-23)19-21-8-4-2-5-9-21/h2,4-5,8-9,22-24,30H,3,6-7,10-20H2,1H3,(H,29,34)
• InChIKey: RLNRLYIUNFOXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1-benzyl-4-piperidinyl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1601872
• LogD (pH = 7.4): 1.0789357
• Log P: 3.882163
• 摩尔折射率: 149.9885 cm^3
• 极化性: 53.35505 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.54
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7