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

• ChemBase编号: 785049
• 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)NCC=C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cn1nc(c2c1CCC(C2)NCC=C)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C18H24N4O2/c1-4-9-19-13-6-8-16-15(10-13)17(21-22(16)3)18(23)20-11-14-7-5-12(2)24-14/h4-5,7,13,19H,1,6,8-11H2,2-3H3,(H,20,23)
• InChIKey: IVMIMQLOTZVJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(allylamino)-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: 14.088384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3386588
• LogD (pH = 7.4): 0.076410405
• Log P: 1.7321314
• 摩尔折射率: 105.4957 cm^3
• 极化性: 35.101757 Å^3
• 极化表面积: 72.09 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.4
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6