N-(1-methylpiperidin-4-yl)-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 504723
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)n[nH]c(c1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1n[nH]c(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-26-13-9-19(10-14-26)27(16-17-7-11-23-12-8-17)22(28)21-15-20(24-25-21)18-5-3-2-4-6-18/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,24,25)
• InChIKey: SANOFWOJRCKEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1-methylpiperidin-4-yl)-5-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.040168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8105444
• LogD (pH = 7.4): 1.0577964
• Log P: 1.9353555
• 摩尔折射率: 111.1657 cm^3
• 极化性: 43.322163 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5