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

• ChemBase编号: 837726
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-3-8-25-19-7-5-16(22-14-17-6-4-15(2)28-17)13-18(19)20(23-25)21(26)24-9-11-27-12-10-24/h3-4,6,16,22H,1,5,7-14H2,2H3
• InChIKey: BHGVLKKSRNLQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-(morpholine-4-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-(morpholine-4-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-morpholinylcarbonyl)-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): -0.90326476
• LogD (pH = 7.4): 0.8188196
• Log P: 1.7373071
• 摩尔折射率: 119.4669 cm^3
• 极化性: 40.68044 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.91
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6