1-(propan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 793045
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-12-15(11-20-23)18(24)21-16-6-9-22(10-7-16)13-17-5-3-4-8-19-17/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: BPYBHZGHHSGPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76432765
• LogD (pH = 7.4): 0.67926645
• Log P: 0.8638839
• 摩尔折射率: 105.4885 cm^3
• 极化性: 35.959053 Å^3
• 极化表面积: 63.05 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: 0.16
• LOG S: -1.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5