N-(1-{2-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 541603
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(=O)(N1[C@H](C=CC[C@@H]1CC=C)CCCC)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)CCCC
• InChI: InChI=1S/C26H34N4O3/c1-3-5-11-23-13-9-12-22(10-4-2)30(23)26(32)20-29-19-21(18-27-29)28-25(31)16-17-33-24-14-7-6-8-15-24/h4,6-9,13-15,18-19,22-23H,2-3,5,10-12,16-17,20H2,1H3,(H,28,31)/t22-,23-/m0/s1
• InChIKey: PLYXXOCMDDQVPH-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{2-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-(1-{2-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0633726
• LogD (pH = 7.4): 4.0633726
• Log P: 4.0633903
• 摩尔折射率: 143.0234 cm^3
• 极化性: 49.908764 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10