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

• ChemBase编号: 347307
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(C(=O)N(C2c3c(CCC2)cccc3)C)(CC1)Cn1nccc1
• Canonical SMILES: CN(C(=O)C1(CC1)Cn1cccn1)C1CCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-21(17-9-4-7-15-6-2-3-8-16(15)17)18(23)19(10-11-19)14-22-13-5-12-20-22/h2-3,5-6,8,12-13,17H,4,7,9-11,14H2,1H3
• InChIKey: XFPYPHZYJRAMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1H-pyrazol-1-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-1-(pyrazol-1-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropane-1-carboxamide
• 别名: N-methyl-1-(1H-pyrazol-1-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1049187
• LogD (pH = 7.4): 3.1050506
• Log P: 3.1050522
• 摩尔折射率: 101.4287 cm^3
• 极化性: 34.81616 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: 2.31
• LOG S: -3.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4