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

• ChemBase编号: 663974
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H25N5O/c1-11-7-12(2)23(22-11)14(4)18(24)21-10-17-13(3)20-9-15-8-19-6-5-16(15)17/h7,9,14,19H,5-6,8,10H2,1-4H3,(H,21,24)
• InChIKey: UMAGYOJQXWQKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5992787
• LogD (pH = 7.4): -1.0647151
• Log P: 0.43192658
• 摩尔折射率: 105.6048 cm^3
• 极化性: 35.930283 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.35
• LOG S: -1.9
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4