methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 336969
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-20(11-13-10-18-19-16(13)17(21)22-2)15-9-5-7-12-6-3-4-8-14(12)15/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3,(H,18,19)
• InChIKey: HMPOLDTXRCVLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.972445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99818337
• LogD (pH = 7.4): 2.6840436
• Log P: 3.12142
• 摩尔折射率: 86.7358 cm^3
• 极化性: 32.926476 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5