1-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 417451
• 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)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-12-16(10-20-23)18(24)21-17-6-4-8-22(13-17)11-15-5-3-7-19-9-15/h3,5,7,9-10,12,14,17H,4,6,8,11,13H2,1-2H3,(H,21,24)
• InChIKey: VQFCZALGLRWDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[1-(3-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5469782
• LogD (pH = 7.4): 0.99131984
• Log P: 1.239815
• 摩尔折射率: 105.7899 cm^3
• 极化性: 35.95821 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: 0.74
• LOG S: -0.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5