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

• ChemBase编号: 673356
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CC1)C)NCc1ccc(o1)C
• InChI: InChI=1S/C18H24N4O2/c1-11-3-7-14(24-11)10-19-18(23)17-15-9-13(20-12-4-5-12)6-8-16(15)22(2)21-17/h3,7,12-13,20H,4-6,8-10H2,1-2H3,(H,19,23)
• InChIKey: QLSDPJOHQNLGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopropylamino)-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopropylamino)-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: 14.08839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.691499
• LogD (pH = 7.4): -0.5250107
• Log P: 1.4664462
• 摩尔折射率: 103.5442 cm^3
• 极化性: 34.624645 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: 1.55
• LOG S: -4.46
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5