3-cyclohexyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 705489
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H27N5O/c1-13-17(16-7-8-21-9-15(16)10-22-13)11-23-20(26)18-12-24-25-19(18)14-5-3-2-4-6-14/h10,12,14,21H,2-9,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KIPGRICNCNZWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.1959245
• LogD (pH = 7.4): 0.33636925
• Log P: 1.6394528
• 摩尔折射率: 103.119 cm^3
• 极化性: 38.7533 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.315072
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 2.14
• LOG S: -2.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3