N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 853487
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H29N5O4/c1-16-10-17(2)31(29-16)9-7-25(32)30-8-6-21-20(14-30)12-27-18(3)22(21)13-28-26(33)19-4-5-23-24(11-19)35-15-34-23/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,28,33)
• InChIKey: LSXSTRLMGAZGKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0136749
• LogD (pH = 7.4): 1.1848136
• Log P: 1.1875253
• 摩尔折射率: 141.8136 cm^3
• 极化性: 49.404892 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.8
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6