1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 728219
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-15-3-5-17(29-15)14-23-16-4-6-19-18(13-16)20(24-25(19)2)21(27)22-7-8-26-9-11-28-12-10-26/h3,5,16,23H,4,6-14H2,1-2H3,(H,22,27)
• InChIKey: SQMPSQBKPCVFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[(5-methyl-2-furyl)methyl]amino}-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3455894
• LogD (pH = 7.4): -0.13292515
• Log P: 0.8010256
• 摩尔折射率: 123.4266 cm^3
• 极化性: 42.377148 Å^3
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 7