N-(1-methyl-1H-pyrazol-5-yl)-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzamide

• ChemBase编号: 743225
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(NC(=O)c2ccc(CN3[C@@H](C=CC[C@H]3CC=C)C)cc2)n(ncc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccc(cc1)C(=O)Nc1ccnn1C)C
• InChI: InChI=1S/C21H26N4O/c1-4-6-19-8-5-7-16(2)25(19)15-17-9-11-18(12-10-17)21(26)23-20-13-14-22-24(20)3/h4-5,7,9-14,16,19H,1,6,8,15H2,2-3H3,(H,23,26)/t16-,19-/m1/s1
• InChIKey: MRCLWFOZEARHET-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-4-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}-N-(2-methylpyrazol-3-yl)benzamide
• 别名: 4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-N-(1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.007645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.360418
• LogD (pH = 7.4): 1.8268291
• Log P: 3.6642835
• 摩尔折射率: 119.4022 cm^3
• 极化性: 40.24465 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6