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

• ChemBase编号: 636819
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-3-10-25-19-9-7-16(22-14-17-8-6-15(2)27-17)13-18(19)20(23-25)21(26)24-11-4-5-12-24/h3,6,8,16,22H,1,4-5,7,9-14H2,2H3
• InChIKey: CCQXAOOZXRAJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[(5-methyl-2-furyl)methyl]-3-(1-pyrrolidinylcarbonyl)-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): -0.2789928
• LogD (pH = 7.4): 1.4430872
• Log P: 2.361605
• 摩尔折射率: 117.9334 cm^3
• 极化性: 39.972042 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.76
• LOG S: -4.62
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6