N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 505122
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C24H29N5O/c1-18(22-16-26-29(19(22)2)23-8-4-5-13-25-23)27-24(30)21-11-9-20(10-12-21)17-28-14-6-3-7-15-28/h4-5,8-13,16,18H,3,6-7,14-15,17H2,1-2H3,(H,27,30)
• InChIKey: LPPLXRJXPGYZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.900168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.468675
• LogD (pH = 7.4): 2.085886
• Log P: 3.642538
• 摩尔折射率: 121.4172 cm^3
• 极化性: 45.553143 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.49
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6