3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 827194
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C(=O)(c1ncccc1O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C18H19N5O2/c24-16-3-1-6-21-17(16)18(25)23(13-15-4-7-19-8-5-15)11-2-10-22-12-9-20-14-22/h1,3-9,12,14,24H,2,10-11,13H2
• InChIKey: NCPBSOLRLNRKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.688136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6071745
• LogD (pH = 7.4): 0.8982985
• Log P: 0.9442318
• 摩尔折射率: 93.6434 cm^3
• 极化性: 35.35489 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7