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

• ChemBase编号: 467871
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1[nH]c2c(c1CCC(=O)NCc1c3c(cnc1C)CNCC3)CCCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H27N5O/c1-13-17(15-8-9-21-10-14(15)11-22-13)12-23-20(26)7-6-19-16-4-2-3-5-18(16)24-25-19/h11,21H,2-10,12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: UGPWCDHEFCCBAD-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]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1176405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9258925
• LogD (pH = 7.4): -0.3934634
• Log P: 1.1031523
• 摩尔折射率: 103.0676 cm^3
• 极化性: 38.885582 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.8
• LOG S: -1.16
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5