N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 387113
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O/c1-19(2)23-14-24(28-27-23)25(31)30(16-20-8-6-12-26-15-20)18-21-9-7-13-29(17-21)22-10-4-3-5-11-22/h6,8,12,14-15,19,21-22H,3-5,7,9-11,13,16-18H2,1-2H3,(H,27,28)
• InChIKey: NBHVQZRNEZUPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-isopropyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-isopropyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18031098
• LogD (pH = 7.4): 1.1506019
• Log P: 2.9216707
• 摩尔折射率: 125.9278 cm^3
• 极化性: 48.12354 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.38
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6