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

• ChemBase编号: 541400
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C21H21N3O/c1-24(20-8-4-6-15-5-2-3-7-18(15)20)21(25)17-11-9-16(10-12-17)19-13-14-22-23-19/h2-3,5,7,9-14,20H,4,6,8H2,1H3,(H,22,23)
• InChIKey: XERNQPRPGOCWFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.321615
• LogD (pH = 7.4): 4.321762
• Log P: 4.321764
• 摩尔折射率: 100.1758 cm^3
• 极化性: 38.949146 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3