5-(cyclopentylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 712540
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)NCc1ccc(o1)C
• InChI: InChI=1S/C20H28N4O2/c1-13-7-9-16(26-13)12-21-20(25)19-17-11-15(22-14-5-3-4-6-14)8-10-18(17)24(2)23-19/h7,9,14-15,22H,3-6,8,10-12H2,1-2H3,(H,21,25)
• InChIKey: XLQGZVFOVMVFQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8639855
• LogD (pH = 7.4): -0.17003274
• Log P: 2.3555834
• 摩尔折射率: 112.7462 cm^3
• 极化性: 38.2987 Å^3
• 极化表面积: 72.09 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.99
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5