1-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 410767
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N[C@H]1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C21H25N5O/c1-13-20(14(2)25(3)23-13)18-12-19(26(4)24-18)21(27)22-17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,12,17H,7,9,11H2,1-4H3,(H,22,27)/t17-/m0/s1
• InChIKey: CTKFEKJFEMCVGP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.732388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8995302
• LogD (pH = 7.4): 2.9005437
• Log P: 2.9005566
• 摩尔折射率: 129.0172 cm^3
• 极化性: 40.941845 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3