N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

• ChemBase编号: 679174
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O/c1-21(18(22)11-4-6-14-12-19-20-13-14)17-10-5-8-15-7-2-3-9-16(15)17/h2-3,7,9,12-13,17H,4-6,8,10-11H2,1H3,(H,19,20)
• InChIKey: OTDFPWOBUPUSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• IUPAC传统名: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• 别名: N-methyl-4-(1H-pyrazol-4-yl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1578472
• LogD (pH = 7.4): 3.157989
• Log P: 3.157991
• 摩尔折射率: 88.665 cm^3
• 极化性: 33.703056 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5