1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 400015
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CCCN(C1)C1CCN(CC1)C)C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)12-17-13-19(24(4)22-17)20(26)21-16-6-5-9-25(14-16)18-7-10-23(3)11-8-18/h13,15-16,18H,5-12,14H2,1-4H3,(H,21,26)
• InChIKey: IPXUVBRVIVFKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1939907
• LogD (pH = 7.4): -0.53637284
• Log P: 1.4699323
• 摩尔折射率: 117.8634 cm^3
• 极化性: 40.875298 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4