N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 317277
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H33N5O/c32-26(25-23-12-4-5-13-24(23)28-29-25)31(17-20-8-6-14-27-16-20)19-21-9-7-15-30(18-21)22-10-2-1-3-11-22/h4-6,8,12-14,16,21-22H,1-3,7,9-11,15,17-19H2,(H,28,29)
• InChIKey: DMGQLIWOWYMIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.390727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29869375
• LogD (pH = 7.4): 1.3384539
• Log P: 3.3402286
• 摩尔折射率: 128.2131 cm^3
• 极化性: 50.211845 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6