4-chloro-1-ethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 711538
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)c(cn(n1)CC)Cl
• Canonical SMILES: CCn1cc(c(n1)C(=O)N(C1CCN(CC1)C)Cc1cccnc1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-3-23-13-16(19)17(21-23)18(25)24(12-14-5-4-8-20-11-14)15-6-9-22(2)10-7-15/h4-5,8,11,13,15H,3,6-7,9-10,12H2,1-2H3
• InChIKey: DNRSBQJKRGISMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2157756
• LogD (pH = 7.4): 0.61838263
• Log P: 1.579408
• 摩尔折射率: 110.9214 cm^3
• 极化性: 37.890213 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.05
• LOG S: -1.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5