N-[(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 769558
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C(=O)(N1CCCC1)NCC1=CCCN(CC(=O)Nc2cn(nc2)C)C1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC=C(C1)CNC(=O)N1CCCC1
• InChI: InChI=1S/C17H26N6O2/c1-21-12-15(10-19-21)20-16(24)13-22-6-4-5-14(11-22)9-18-17(25)23-7-2-3-8-23/h5,10,12H,2-4,6-9,11,13H2,1H3,(H,18,25)(H,20,24)
• InChIKey: NOBMFGJHIHONTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1-{[(1-methylpyrazol-4-yl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-[(1-{2-[(1-methyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.434436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.391626
• LogD (pH = 7.4): -0.6565452
• Log P: -0.6311743
• 摩尔折射率: 109.5271 cm^3
• 极化性: 36.239803 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.18
• LOG S: -3.19
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5