3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 774647
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)C1CCCc2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-21(17-8-4-6-12-5-2-3-7-14(12)17)18(22)16-11-15(19-20-16)13-9-10-13/h2-3,5,7,11,13,17H,4,6,8-10H2,1H3,(H,19,20)
• InChIKey: CPDFDJDYBYSXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.682407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.119739
• LogD (pH = 7.4): 3.1176493
• Log P: 3.1198559
• 摩尔折射率: 87.2798 cm^3
• 极化性: 32.68195 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: 2.18
• LOG S: -3.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3