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

• ChemBase编号: 736913
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nccc1)CCN1CC=C(CNC(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCC1=CCN(CC1)CCn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-16-3-5-18(6-4-16)19(24)20-15-17-7-11-22(12-8-17)13-14-23-10-2-9-21-23/h2-7,9-10H,8,11-15H2,1H3,(H,20,24)
• InChIKey: PSBGYEIVTADOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide
• IUPAC传统名: 4-methyl-N-({1-[2-(pyrazol-1-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)benzamide
• 别名: 4-methyl-N-({1-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.251341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50682527
• LogD (pH = 7.4): 1.2671336
• Log P: 2.1062531
• 摩尔折射率: 108.9548 cm^3
• 极化性: 36.536713 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: 1.75
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6