N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 549550
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1occc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-9-24-18-8-7-15(21-14-16-6-5-12-26-16)13-17(18)19(22-24)20(25)23-10-3-4-11-23/h2,5-6,12,15,21H,1,3-4,7-11,13-14H2
• InChIKey: ZUDXGAWRLFZJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-furylmethyl)-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): -0.4388496
• LogD (pH = 7.4): 1.2889861
• Log P: 2.1620436
• 摩尔折射率: 112.7837 cm^3
• 极化性: 38.208168 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: 1.26
• LOG S: -4.04
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6