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

• ChemBase编号: 521288
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1n[nH]c3c1CCC3)CCNC2
• InChI: InChI=1S/C17H21N5O/c1-10-14(12-5-6-18-7-11(12)8-19-10)9-20-17(23)16-13-3-2-4-15(13)21-22-16/h8,18H,2-7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GRSKKJBDGCZYIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95479
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2830622
• LogD (pH = 7.4): -0.7508152
• Log P: 0.74578387
• 摩尔折射率: 89.866 cm^3
• 极化性: 33.163574 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -1.3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3