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

• ChemBase编号: 844345
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-2-9-24-18-8-7-16(21-15-5-3-4-6-15)14-17(18)19(22-24)20(25)23-10-12-26-13-11-23/h2,15-16,21H,1,3-14H2
• InChIKey: ARMGQVPYHGOSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopentyl-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-cyclopentyl-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): -1.1116034
• LogD (pH = 7.4): -0.41410503
• Log P: 2.1077278
• 摩尔折射率: 113.7269 cm^3
• 极化性: 39.081646 Å^3
• 极化表面积: 59.39 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: 1.06
• LOG S: -3.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5