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

• ChemBase编号: 527854
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-3-25-19-10-8-16(22-14-17-9-7-15(2)27-17)13-18(19)20(23-25)21(26)24-11-5-4-6-12-24/h7,9,16,22H,3-6,8,10-14H2,1-2H3
• InChIKey: ACOMJXZQYPLRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21047303
• LogD (pH = 7.4): 1.5113319
• Log P: 2.4317317
• 摩尔折射率: 118.1203 cm^3
• 极化性: 40.13678 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.07
• LOG S: -4.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4