1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 621868
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-4-26-19-8-6-16(22-14-17-7-5-15(2)28-17)13-18(19)20(23-26)21(27)25-11-9-24(3)10-12-25/h5,7,16,22H,4,6,8-14H2,1-3H3
• InChIKey: JQWQRQCGEBZHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[(5-methyl-2-furyl)methyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4018023
• LogD (pH = 7.4): 0.43535036
• Log P: 1.4284852
• 摩尔折射率: 122.0284 cm^3
• 极化性: 41.665394 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.31
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4