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

• ChemBase编号: 693150
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N5O2/c1-4-9-27-20-8-6-17(23-15-18-7-5-16(2)29-18)14-19(20)21(24-27)22(28)26-12-10-25(3)11-13-26/h4-5,7,17,23H,1,6,8-15H2,2-3H3
• InChIKey: BFFVYVWFVGBXNE-UHFFFAOYSA-N

名称和登记号

名称

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

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0251477
• LogD (pH = 7.4): 0.81177455
• Log P: 1.802927
• 摩尔折射率: 126.4425 cm^3
• 极化性: 43.339745 Å^3
• 极化表面积: 66.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 66.54 Å^2