3-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 628445
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-23(12-16-14-9-5-6-10-17(14)25-22-16)19(24)15-11-20-21-18(15)13-7-3-2-4-8-13/h11,13H,2-10,12H2,1H3,(H,20,21)
• InChIKey: LCALLFSJKCTLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2070212
• LogD (pH = 7.4): 3.207061
• Log P: 3.2071328
• 摩尔折射率: 97.457 cm^3
• 极化性: 35.979137 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4