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

• ChemBase编号: 531693
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H23N3O/c1-24(21-12-5-9-18-8-2-3-11-20(18)21)22(26)19-10-4-7-17(15-19)16-25-14-6-13-23-25/h2-4,6-8,10-11,13-15,21H,5,9,12,16H2,1H3
• InChIKey: UMEXMSPHCHJCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.136714
• LogD (pH = 7.4): 4.136836
• Log P: 4.1368375
• 摩尔折射率: 115.2402 cm^3
• 极化性: 39.32192 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4