6-(1-{[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 469290
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)Cn1ncc(c1)c1ncc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)Cn1ncc(c1)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C21H25N7O2/c1-26(2)21(30)15-7-8-18(22-11-15)16-12-24-27(13-16)14-20(29)25-19-9-10-23-28(19)17-5-3-4-6-17/h7-13,17H,3-6,14H2,1-2H3,(H,25,29)
• InChIKey: MNDIXKOLATXOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(1-{[(2-cyclopentylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(1-{2-[(1-cyclopentyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.030842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2983087
• LogD (pH = 7.4): 1.2986345
• Log P: 1.2986397
• 摩尔折射率: 135.3723 cm^3
• 极化性: 43.40059 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.9
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6