1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 771032
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1C)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H26N6O/c1-15-18(12-23-26(15)2)14-27-11-3-4-17(13-27)21(28)24-19-7-5-16(6-8-19)20-9-10-22-25-20/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,22,25)(H,24,28)
• InChIKey: IUSYOHQYLXQLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83608264
• LogD (pH = 7.4): 0.9067949
• Log P: 2.0767944
• 摩尔折射率: 123.8601 cm^3
• 极化性: 42.8883 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.5
• LOG S: -4.68
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5