N-[(1-benzylpiperidin-4-yl)methyl]-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 492879
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1Cl)C)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H27ClN4O/c1-15-18(21)19(22-24(15)3)20(26)23(2)13-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16/h4-8,17H,9-14H2,1-3H3
• InChIKey: XVAYSUDFUCLVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-4-chloro-N,1,5-trimethylpyrazole-3-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-4-chloro-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09435521
• LogD (pH = 7.4): 1.5046695
• Log P: 3.1004345
• 摩尔折射率: 118.2974 cm^3
• 极化性: 40.534237 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5