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

• ChemBase编号: 433923
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC(C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-5-8-24-18-7-6-16(22(4)14-15(2)3)13-17(18)19(21-24)20(25)23-9-11-26-12-10-23/h5,15-16H,1,6-14H2,2-4H3
• InChIKey: NYMQQCGAGQHUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-isobutyl-N-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: 0
• LogD (pH = 5.5): -1.0411348
• LogD (pH = 7.4): 0.1084302
• Log P: 2.380377
• 摩尔折射率: 116.3526 cm^3
• 极化性: 39.80686 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.58
• LOG S: -2.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5