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

• ChemBase编号: 579044
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1n(C)nc3c1CCCC3)CCNC2
• InChI: InChI=1S/C19H25N5O/c1-12-16(14-7-8-20-9-13(14)10-21-12)11-22-19(25)18-15-5-3-4-6-17(15)23-24(18)2/h10,20H,3-9,11H2,1-2H3,(H,22,25)
• InChIKey: RVGCACKIVAYCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.070918
• LogD (pH = 7.4): -0.5385991
• Log P: 0.95800173
• 摩尔折射率: 109.4772 cm^3
• 极化性: 36.758045 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.54
• LOG S: -0.84
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3