N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 786626
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c27-19(16-13-23-24-14-16)22-12-15-4-3-7-21-18(15)26-10-8-25(9-11-26)17-5-1-2-6-20-17/h1-7,13-14H,8-12H2,(H,22,27)(H,23,24)
• InChIKey: AAGIICRZLSQWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0097885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12928028
• LogD (pH = 7.4): 1.6020043
• Log P: 1.6760732
• 摩尔折射率: 105.6235 cm^3
• 极化性: 38.135883 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 1.4
• LOG S: -5.38
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5